N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 591766
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O2/c24-19(16-13-15-6-1-3-7-17(15)22-20(16)25)21-10-12-23-11-9-14-5-2-4-8-18(14)23/h2,4-5,8,13H,1,3,6-7,9-12H2,(H,21,24)(H,22,25)
• InChIKey: NSAXDZJFQCVYOV-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-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.964428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9119684
• LogD (pH = 7.4): 1.919093
• Log P: 1.9192908
• 摩尔折射率: 100.0896 cm^3
• 极化性: 36.919327 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: 1.81
• LOG S: -3.21
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4