2-(dimethylamino)-2-(3-fluorophenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide

• ChemBase编号: 650081
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C20H22FN3O2/c1-24(2)19(13-5-4-6-15(21)9-13)20(25)22-12-16-10-14-11-17(26-3)7-8-18(14)23-16/h4-11,19,23H,12H2,1-3H3,(H,22,25)
• InChIKey: WPVGTRRFAMXBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.217106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3314022
• LogD (pH = 7.4): 2.6291153
• Log P: 2.7495825
• 摩尔折射率: 99.4057 cm^3
• 极化性: 39.22363 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.28
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6