N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 510366
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1cn(c(=O)cc1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C20H23N3O2/c1-5-17-13(3)16-9-12(2)8-15(19(16)22-17)10-21-20(25)14-6-7-18(24)23(4)11-14/h6-9,11,22H,5,10H2,1-4H3,(H,21,25)
• InChIKey: NRWXPQHOGGJTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.649489
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6644864
• LogD (pH = 7.4): 2.664487
• Log P: 2.664487
• 摩尔折射率: 101.1153 cm^3
• 极化性: 38.604797 Å^3
• 极化表面积: 65.2 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: 2.34
• LOG S: -3.66
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 4