3-(1H-indol-3-yl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)propanamide

• ChemBase编号: 592724
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: C1(CC(=O)Nc2c1cccc2)NC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NC1CC(=O)Nc2c1cccc2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c24-19(10-9-13-12-21-16-7-3-1-5-14(13)16)23-18-11-20(25)22-17-8-4-2-6-15(17)18/h1-8,12,18,21H,9-11H2,(H,22,25)(H,23,24)
• InChIKey: FAQVYWXVSXSPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanamide
• 别名: 3-(1H-indol-3-yl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.508425
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.5313506
• LogD (pH = 7.4): 2.5313501
• Log P: 2.5313506
• 摩尔折射率: 97.0581 cm^3
• 极化性: 37.855606 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 2.31
• LOG S: -3.6
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4