2-oxo-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 546860
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)NC(CN2CCCC2)c2ccccc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C22H23N3O2/c26-21-14-18(17-10-4-5-11-19(17)23-21)22(27)24-20(15-25-12-6-7-13-25)16-8-2-1-3-9-16/h1-5,8-11,14,20H,6-7,12-13,15H2,(H,23,26)(H,24,27)
• InChIKey: ADIICNGMFVUYAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.319293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1406279
• LogD (pH = 7.4): 1.6147578
• Log P: 2.7136452
• 摩尔折射率: 107.8402 cm^3
• 极化性: 40.637455 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.13
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5