5-fluoro-N-(2-methoxyethyl)-1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 314711
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1n(C)c2c(c1C)cc(cc2)F)Cc1ccc(s1)C
• InChI: InChI=1S/C20H23FN2O2S/c1-13-5-7-16(26-13)12-23(9-10-25-4)20(24)19-14(2)17-11-15(21)6-8-18(17)22(19)3/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: QRIXEMJETBUQLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-(2-methoxyethyl)-1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-(2-methoxyethyl)-1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]indole-2-carboxamide
• 别名: 5-fluoro-N-(2-methoxyethyl)-1,3-dimethyl-N-[(5-methyl-2-thienyl)methyl]-1H-indole-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.42
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 4.4060407
• LogD (pH = 7.4): 4.4060407
• Log P: 4.4060407
• 摩尔折射率: 103.6504 cm^3
• 极化性: 39.616016 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2