5-chloro-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 535763
• 分子式: C13H15ClN2OS2
• 平均质量: 314.854
• 单一同位素质量: 314.03143279
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1sc(cc1)Cl)C)C
• Canonical SMILES: Clc1ccc(s1)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C13H15ClN2OS2/c1-7(12-8(2)18-9(3)15-12)16(4)13(17)10-5-6-11(14)19-10/h5-7H,1-4H3
• InChIKey: NCDHNVDZSYTLPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7533047
• LogD (pH = 7.4): 3.7565463
• Log P: 3.7565877
• 摩尔折射率: 79.0741 cm^3
• 极化性: 30.26333 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: 3.07
• LOG S: -4.12
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3