4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 474753
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2c3c([nH]c(=O)c2)cccc3)CCC1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H20N4O2/c1-25-18-10-5-4-9-17(18)24-21(25)19-11-6-12-26(19)22(28)15-13-20(27)23-16-8-3-2-7-14(15)16/h2-5,7-10,13,19H,6,11-12H2,1H3,(H,23,27)
• InChIKey: DBHHJXYJZVPMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5741441
• LogD (pH = 7.4): 2.6528559
• Log P: 2.6539667
• Molar Refractivity: 107.9271 cm^3
• Polarizability: 41.5047 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.79
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 2