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2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
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ChemBase ID:
224856
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Molecular Formular:
C22H25N3O6
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Molecular Mass:
427.4504
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Monoisotopic Mass:
427.17433554
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SMILES and InChIs
SMILES:
n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)NCCc1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(CCNC(=O)Cn2ncc3c(c2=O)c(OC)c(cc3)OC)ccc1OC
InChI:
InChI=1S/C22H25N3O6/c1-28-16-7-5-14(11-18(16)30-3)9-10-23-19(26)13-25-22(27)20-15(12-24-25)6-8-17(29-2)21(20)31-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,26)
InChIKey:
XSYREURPVDEGTC-UHFFFAOYSA-N
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Cite this record
CBID:224856 http://www.chembase.cn/molecule-224856.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
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IUPAC Traditional name
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2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.648409
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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1.490731
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LogD (pH = 7.4)
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1.490731
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Log P
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1.490731
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Molar Refractivity
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115.0981 cm3
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Polarizability
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43.29399 Å3
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Polar Surface Area
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98.69 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent