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

• ChemBase编号: 855064
• 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)(C)C)cc2)c1ccc(cc1)F
• Canonical SMILES: COC(C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F)(C)C
• InChI: InChI=1S/C21H23FN2O2/c1-13-17-11-14(12-23-20(25)21(2,3)26-4)5-10-18(17)24-19(13)15-6-8-16(22)9-7-15/h5-11,24H,12H2,1-4H3,(H,23,25)
• InChIKey: WDXJNTHRVWYSJC-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-methoxy-2-methylpropanamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-methoxy-2-methylpropanamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.267887
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0673814
• LogD (pH = 7.4): 4.0673814
• Log P: 4.0673814
• 摩尔折射率: 100.9936 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.79
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5