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2-{2-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
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ChemBase ID:
370974
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Molecular Formular:
C29H29N3O6
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Molecular Mass:
515.55706
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Monoisotopic Mass:
515.20563566
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SMILES and InChIs
SMILES:
n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1Cc2c(c(cc(c3c(OC)cccc3OC)c2)OC)OCC1
Canonical SMILES:
COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(C)c2c(c1=O)cccc2)c1c(OC)cccc1OC
InChI:
InChI=1S/C29H29N3O6/c1-18-21-8-5-6-9-22(21)29(34)32(30-18)17-26(33)31-12-13-38-28-20(16-31)14-19(15-25(28)37-4)27-23(35-2)10-7-11-24(27)36-3/h5-11,14-15H,12-13,16-17H2,1-4H3
InChIKey:
FVZKCSYMGOBMMH-UHFFFAOYSA-N
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Cite this record
CBID:370974 http://www.chembase.cn/molecule-370974.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{2-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
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IUPAC Traditional name
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2-{2-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-methylphthalazin-1-one
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Synonyms
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2-{2-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.545785
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H Acceptors
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7
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H Donor
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0
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LogD (pH = 5.5)
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2.7465916
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LogD (pH = 7.4)
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2.7465916
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Log P
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2.7465916
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Molar Refractivity
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142.2258 cm3
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Polarizability
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55.286453 Å3
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Polar Surface Area
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89.9 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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H Acceptors
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7
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H Donor
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0
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Log P
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1.5
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LOG S
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-5.47
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Polar Surface Area
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92.12 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent