N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 435079
• 分子式: C15H15N3OS3
• 平均质量: 349.4941
• 单一同位素质量: 349.03772512
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H15N3OS3/c1-10-12(22-9-16-10)5-6-18(2)15(19)11-8-21-14(17-11)13-4-3-7-20-13/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: PFMHHGBWPQBOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 3.0532084
• LogD (pH = 7.4): 3.0535321
• Log P: 3.0535364
• 摩尔折射率: 100.8197 cm^3
• 极化性: 34.609882 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.4
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5