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4-(1H-indol-3-yl)-N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]butanamide
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ChemBase ID:
224844
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Molecular Formular:
C23H24N4O2
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Molecular Mass:
388.46226
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Monoisotopic Mass:
388.18992603
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SMILES and InChIs
SMILES:
n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)CCCc1c[nH]c2c1cccc2
Canonical SMILES:
O=C(CCCc1c[nH]c2c1cccc2)NCCn1c(C)nc2c(c1=O)cccc2
InChI:
InChI=1S/C23H24N4O2/c1-16-26-21-11-5-3-9-19(21)23(29)27(16)14-13-24-22(28)12-6-7-17-15-25-20-10-4-2-8-18(17)20/h2-5,8-11,15,25H,6-7,12-14H2,1H3,(H,24,28)
InChIKey:
VYAFVOQVHTVTNP-UHFFFAOYSA-N
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Cite this record
CBID:224844 http://www.chembase.cn/molecule-224844.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(1H-indol-3-yl)-N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]butanamide
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IUPAC Traditional name
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4-(1H-indol-3-yl)-N-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]butanamide
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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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15.468702
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.8379388
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LogD (pH = 7.4)
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2.841177
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Log P
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2.8412185
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Molar Refractivity
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114.6906 cm3
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Polarizability
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43.88071 Å3
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Polar Surface Area
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77.56 Å2
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Rotatable Bonds
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7
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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