3-({[2-(1H-1,3-benzodiazol-2-yl)ethyl](methyl)amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 717135
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(Cc1cc2ccccc2[nH]c1=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O/c1-24(11-10-19-21-17-8-4-5-9-18(17)22-19)13-15-12-14-6-2-3-7-16(14)23-20(15)25/h2-9,12H,10-11,13H2,1H3,(H,21,22)(H,23,25)
• InChIKey: HNXNBXKHZYUUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(1H-1,3-benzodiazol-2-yl)ethyl](methyl)amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({[2-(1H-1,3-benzodiazol-2-yl)ethyl](methyl)amino}methyl)-1H-quinolin-2-one
• Synonyms: 3-{[[2-(1H-benzimidazol-2-yl)ethyl](methyl)amino]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.404834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45068386
• LogD (pH = 7.4): 1.5273254
• Log P: 2.7415786
• Molar Refractivity: 100.6873 cm^3
• Polarizability: 38.91421 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.12
• LOG S: -4.29
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 5