2-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 607979
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C21H21N3O2/c25-20-13-18(17-8-1-2-9-19(17)23-20)21(26)22-14-15-6-5-7-16(12-15)24-10-3-4-11-24/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,22,26)(H,23,25)
• InChIKey: VFSPOKLDGFYDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-[3-(1-pyrrolidinyl)benzyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.19
• LOG S: -3.6
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2

JChem

• LogD (pH = 5.5): 2.6498735
• LogD (pH = 7.4): 2.7419667
• Log P: 2.7432775
• 摩尔折射率: 104.5795 cm^3
• 极化性: 38.403355 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.372389
• 质子受体: 3
• 质子供体: 2