2-acetamido-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

• ChemBase编号: 462425
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CNC(=O)C)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F)CNC(=O)C
• InChI: InChI=1S/C20H20FN3O2/c1-12-17-9-14(10-23-19(26)11-22-13(2)25)3-8-18(17)24-20(12)15-4-6-16(21)7-5-15/h3-9,24H,10-11H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: XQMVQXGVIKMZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• IUPAC传统名: 2-acetamido-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• 别名: 2-(acetylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.426807
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.1346893
• LogD (pH = 7.4): 2.134689
• Log P: 2.1346893
• 摩尔折射率: 98.1365 cm^3
• 极化性: 39.49967 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: 2.31
• LOG S: -3.75
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5