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

• ChemBase编号: 744008
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ccc(n(c1=O)CC)C
• InChI: InChI=1S/C21H25N3O2/c1-5-18-14(4)17-11-15(8-10-19(17)23-18)12-22-20(25)16-9-7-13(3)24(6-2)21(16)26/h7-11,23H,5-6,12H2,1-4H3,(H,22,25)
• InChIKey: KZUPKYNTGRSTSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.455584
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8621352
• LogD (pH = 7.4): 2.8621354
• Log P: 2.8621354
• 摩尔折射率: 106.7169 cm^3
• 极化性: 40.528625 Å^3
• 极化表面积: 65.2 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: 3.04
• LOG S: -4.36
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 5