3,5-dichloro-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,4-dimethylbenzamide

• ChemBase编号: 500119
• 分子式: C16H18Cl2N2OS
• 平均质量: 357.29792
• 单一同位素质量: 356.05168957
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc(c(c(c1)Cl)C)Cl)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)c1cc(Cl)c(c(c1)Cl)C)C)C
• InChI: InChI=1S/C16H18Cl2N2OS/c1-8-13(17)6-12(7-14(8)18)16(21)20(5)9(2)15-10(3)22-11(4)19-15/h6-7,9H,1-5H3
• InChIKey: RNIPYODITAVBDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7918935
• LogD (pH = 7.4): 4.795135
• Log P: 4.7951765
• 摩尔折射率: 92.8703 cm^3
• 极化性: 35.138695 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: 3.97
• LOG S: -5.2
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3