2-(2-chloro-6-fluorophenyl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide

• ChemBase编号: 430638
• 分子式: C16H18ClFN2OS
• 平均质量: 340.8433232
• 单一同位素质量: 340.08124011
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Cc1c(F)cccc1Cl)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)Cc1c(F)cccc1Cl)C)C
• InChI: InChI=1S/C16H18ClFN2OS/c1-9(16-10(2)22-11(3)19-16)20(4)15(21)8-12-13(17)6-5-7-14(12)18/h5-7,9H,8H2,1-4H3
• InChIKey: DIVLCUSRTPGZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide
• 别名: 2-(2-chloro-6-fluorophenyl)-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.797293
• LogD (pH = 7.4): 3.8005364
• Log P: 3.8005779
• 摩尔折射率: 87.2921 cm^3
• 极化性: 33.234917 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.67
• LOG S: -3.97
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4