N-[2-(dimethylamino)ethyl]-5-fluoro-N-(thiophen-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 459311
• 分子式: C18H20FN3OS
• 平均质量: 345.4343032
• 单一同位素质量: 345.1311115
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc2c([nH]1)ccc(c2)F)Cc1cscc1)C
• InChI: InChI=1S/C18H20FN3OS/c1-21(2)6-7-22(11-13-5-8-24-12-13)18(23)17-10-14-9-15(19)3-4-16(14)20-17/h3-5,8-10,12,20H,6-7,11H2,1-2H3
• InChIKey: WTWOBQBMFGCBEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-fluoro-N-(thiophen-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-fluoro-N-(thiophen-3-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-fluoro-N-(3-thienylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.392363
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.10241118
• LogD (pH = 7.4): 1.8578738
• Log P: 2.9562628
• 摩尔折射率: 95.8477 cm^3
• 极化性: 36.995163 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 3.57
• LOG S: -4.77
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6