4-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 829829
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c1-13-8-9-17-18(11-13)25-21(24-17)19-7-4-10-26(19)22(28)15-12-20(27)23-16-6-3-2-5-14(15)16/h2-3,5-6,8-9,11-12,19H,4,7,10H2,1H3,(H,23,27)(H,24,25)
• InChIKey: BNSKBUYSRWHEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.596196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.781489
• LogD (pH = 7.4): 2.9411755
• Log P: 2.943712
• Molar Refractivity: 108.0716 cm^3
• Polarizability: 41.506287 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.18
• LOG S: -3.78
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2