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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

ChemBase ID: 370974
Molecular Formular: C29H29N3O6
Molecular Mass: 515.55706
Monoisotopic Mass: 515.20563566
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

Cite this record

CBID:370974 http://www.chembase.cn/molecule-370974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
2-{2-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-methylphthalazin-1-one
Synonyms
2-{2-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18349009 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.545785  H Acceptors
H Donor LogD (pH = 5.5) 2.7465916 
LogD (pH = 7.4) 2.7465916  Log P 2.7465916 
Molar Refractivity 142.2258 cm3 Polarizability 55.286453 Å3
Polar Surface Area 89.9 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 1.5  LOG S -5.47 
Polar Surface Area 92.12 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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