5-fluoro-N,1,3-trimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 468151
• 分子式: C18H20FN3OS
• 平均质量: 345.4343032
• 单一同位素质量: 345.1311115
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C18H20FN3OS/c1-10-9-24-17(20-10)12(3)21(4)18(23)16-11(2)14-8-13(19)6-7-15(14)22(16)5/h6-9,12H,1-5H3
• InChIKey: PCZUTBQMYOEBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,1,3-trimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N,1,3-trimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]indole-2-carboxamide
• 别名: 5-fluoro-N,1,3-trimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.326241
• LogD (pH = 7.4): 3.326366
• Log P: 3.3263676
• 摩尔折射率: 94.2815 cm^3
• 极化性: 36.205837 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3