2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 514535
• 分子式: C18H20FN3OS
• 平均质量: 345.4343032
• 单一同位素质量: 345.1311115
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C18H20FN3OS/c1-11-14(13-5-4-6-15(19)18(13)21-11)9-17(23)22(3)8-7-16-12(2)20-10-24-16/h4-6,10,21H,7-9H2,1-3H3
• InChIKey: XXLFVWJSKYLMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.584075
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6278377
• LogD (pH = 7.4): 2.6281614
• Log P: 2.6281655
• 摩尔折射率: 94.4958 cm^3
• 极化性: 36.492355 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.66
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5