N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-methoxypyridine-2-carboxamide

• ChemBase编号: 787139
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1ncccc1OC)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1ncccc1OC)F
• InChI: InChI=1S/C19H20FN3O2/c1-4-15-11(2)14-9-13(20)8-12(17(14)23-15)10-22-19(24)18-16(25-3)6-5-7-21-18/h5-9,23H,4,10H2,1-3H3,(H,22,24)
• InChIKey: OFRXSAIKTYKZMU-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]-3-methoxypyridine-2-carboxamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-methoxypyridine-2-carboxamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-methoxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.73285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2594922
• LogD (pH = 7.4): 3.2595105
• Log P: 3.259511
• 摩尔折射率: 94.5978 cm^3
• 极化性: 36.441624 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.79
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5