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

• ChemBase编号: 783682
• 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)c1c(c(ccc1F)C)Cl)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)c1c(F)ccc(c1Cl)C)C)C
• InChI: InChI=1S/C16H18ClFN2OS/c1-8-6-7-12(18)13(14(8)17)16(21)20(5)9(2)15-10(3)22-11(4)19-15/h6-7,9H,1-5H3
• InChIKey: XDRGEDBOUQUBNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3305507
• LogD (pH = 7.4): 4.333792
• Log P: 4.3338337
• 摩尔折射率: 88.2819 cm^3
• 极化性: 32.97224 Å^3
• 极化表面积: 33.2 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: 2.66
• LOG S: -3.96
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3