N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 687914
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)F)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1c(C)cc(n(c1=O)C)C)F
• InChI: InChI=1S/C21H24FN3O2/c1-6-17-13(4)16-9-15(22)8-14(19(16)24-17)10-23-20(26)18-11(2)7-12(3)25(5)21(18)27/h7-9,24H,6,10H2,1-5H3,(H,23,26)
• InChIKey: HFTSLZQZBUJHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.720258
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8913906
• LogD (pH = 7.4): 2.8913906
• Log P: 2.8913906
• 摩尔折射率: 106.4667 cm^3
• 极化性: 40.163197 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: 3.25
• LOG S: -4.67
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 4