N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 749882
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c26-21(23-13-15-25-14-12-17-8-4-5-9-20(17)25)18-10-11-19(24-22(18)27)16-6-2-1-3-7-16/h1-11H,12-15H2,(H,23,26)(H,24,27)
• InChIKey: UUSXCAWFMLENPB-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-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.110127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2610657
• LogD (pH = 7.4): 2.267554
• Log P: 2.2683961
• 摩尔折射率: 108.3488 cm^3
• 极化性: 39.948006 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: 2
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.86
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5