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2-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
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ChemBase ID:
323261
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Molecular Formular:
C21H20N4O3
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Molecular Mass:
376.4085
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Monoisotopic Mass:
376.15354052
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SMILES and InChIs
SMILES:
n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C(Cc2c(C1)cccc2)C(=O)N
Canonical SMILES:
O=C(N1Cc2ccccc2CC1C(=O)N)Cn1nc(C)c2c(c1=O)cccc2
InChI:
InChI=1S/C21H20N4O3/c1-13-16-8-4-5-9-17(16)21(28)25(23-13)12-19(26)24-11-15-7-3-2-6-14(15)10-18(24)20(22)27/h2-9,18H,10-12H2,1H3,(H2,22,27)
InChIKey:
CDVJAJVKFIXYBO-UHFFFAOYSA-N
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Cite this record
CBID:323261 http://www.chembase.cn/molecule-323261.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
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IUPAC Traditional name
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2-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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Synonyms
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2-[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
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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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15.15622
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.8244616
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LogD (pH = 7.4)
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0.8244616
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Log P
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0.8244616
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Molar Refractivity
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104.1675 cm3
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Polarizability
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39.172432 Å3
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Polar Surface Area
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96.07 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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0.97
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LOG S
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-2.77
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Polar Surface Area
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98.29 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