N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 450770
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCC(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C20H20FN3O2/c1-12-7-8-18(16(21)9-12)24-20(26)11-22-19(25)10-15-13(2)23-17-6-4-3-5-14(15)17/h3-9,23H,10-11H2,1-2H3,(H,22,25)(H,24,26)
• InChIKey: PRHLKKHDXLAOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N~1~-(2-fluoro-4-methylphenyl)-N~2~-[(2-methyl-1H-indol-3-yl)acetyl]glycinamide

理论计算性质

JChem

• Acid pKa: 11.6138935
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.894459
• LogD (pH = 7.4): 2.8944345
• Log P: 2.8944595
• 摩尔折射率: 99.9402 cm^3
• 极化性: 38.06774 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: 2.3
• LOG S: -3.74
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5