N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 405123
• 分子式: C16H17N3OS3
• 平均质量: 363.52068
• 单一同位素质量: 363.05337518
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1csc(n1)c1cccs1)C)C)C
• InChI: InChI=1S/C16H17N3OS3/c1-9(14-10(2)23-11(3)17-14)19(4)16(20)12-8-22-15(18-12)13-6-5-7-21-13/h5-9H,1-4H3
• InChIKey: ZYNXQPHQBCVAKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.916944
• LogD (pH = 7.4): 3.9201858
• Log P: 3.9202273
• 摩尔折射率: 105.0474 cm^3
• 极化性: 36.364536 Å^3
• 极化表面积: 46.09 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: 2.53
• LOG S: -4.01
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4