6-ethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 593679
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C19H21N3O2/c1-3-15-9-14(10-17(23)22-15)19(24)20-8-7-13-11-21-18-12(2)5-4-6-16(13)18/h4-6,9-11,21H,3,7-8H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: YYPJSGKNGNNJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938052
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.21856
• LogD (pH = 7.4): 2.2184505
• Log P: 2.2185621
• 摩尔折射率: 96.6018 cm^3
• 极化性: 36.923737 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 1.81
• LOG S: -3.1
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5