7-fluoro-N,3-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 610118
• 分子式: C18H20FN3OS
• 平均质量: 345.4343032
• 单一同位素质量: 345.1311115
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)cccc2F)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H20FN3OS/c1-10(2)17-20-12(9-24-17)8-22(4)18(23)15-11(3)13-6-5-7-14(19)16(13)21-15/h5-7,9-10,21H,8H2,1-4H3
• InChIKey: LMWIQLCROKVTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,3-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 7-fluoro-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,3-dimethyl-1H-indole-2-carboxamide
• 别名: 7-fluoro-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.829072
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.776855
• LogD (pH = 7.4): 3.7774277
• Log P: 3.7774494
• 摩尔折射率: 94.0923 cm^3
• 极化性: 36.29136 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.46
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4