4-(1H-indol-4-yl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 566796
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(cc2c(C(c3c4c([nH]cc4)ccc3)CC(=O)N2)c1)N1CCCC1)C(=O)N
• Canonical SMILES: O=C1Nc2cc(N3CCCC3)c(cc2C(C1)c1cccc2c1cc[nH]2)C(=O)N
• InChI: InChI=1S/C22H22N4O2/c23-22(28)17-10-16-15(13-4-3-5-18-14(13)6-7-24-18)11-21(27)25-19(16)12-20(17)26-8-1-2-9-26/h3-7,10,12,15,24H,1-2,8-9,11H2,(H2,23,28)(H,25,27)
• InChIKey: GZHXRAFPSBSXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-4-yl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 4-(1H-indol-4-yl)-2-oxo-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: 4-(1H-indol-4-yl)-2-oxo-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.180315
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4005892
• LogD (pH = 7.4): 2.4006836
• Log P: 2.4006855
• 摩尔折射率: 110.964 cm^3
• 极化性: 41.72019 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.51
• LOG S: -4.07
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3