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

• ChemBase编号: 756122
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C(OC)CC)cc2)c1ccc(cc1)F
• Canonical SMILES: CCC(C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F)OC
• InChI: InChI=1S/C21H23FN2O2/c1-4-19(26-3)21(25)23-12-14-5-10-18-17(11-14)13(2)20(24-18)15-6-8-16(22)9-7-15/h5-11,19,24H,4,12H2,1-3H3,(H,23,25)
• InChIKey: UQAYAUWQDDJKJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.39121
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.157138
• LogD (pH = 7.4): 4.157138
• Log P: 4.157138
• 摩尔折射率: 100.8043 cm^3
• 极化性: 40.84237 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.94
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6