N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 386460
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c24-19-13-16(15-6-2-3-7-17(15)22-19)20(25)21-10-12-23-11-9-14-5-1-4-8-18(14)23/h1-8,13H,9-12H2,(H,21,25)(H,22,24)
• InChIKey: LZXNRCFBQCEMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.373863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.447295
• LogD (pH = 7.4): 2.4545228
• Log P: 2.4546163
• 摩尔折射率: 99.8245 cm^3
• 极化性: 36.4866 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.37
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4