3-chloro-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-methoxy-N-methylbenzamide

• ChemBase编号: 664810
• 分子式: C16H19ClN2O2S
• 平均质量: 338.85226
• 单一同位素质量: 338.08557654
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc(c(cc1)OC)Cl)C)C
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H19ClN2O2S/c1-9(15-10(2)22-11(3)18-15)19(4)16(20)12-6-7-14(21-5)13(17)8-12/h6-9H,1-5H3
• InChIKey: RDZJPKILAZHHNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.516756
• LogD (pH = 7.4): 3.5199978
• Log P: 3.5200393
• 摩尔折射率: 89.4875 cm^3
• 极化性: 34.024273 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.38
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4