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

• ChemBase编号: 537344
• 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)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H15N3OS3/c1-3-10-13(22-9(2)17-10)7-16-14(19)11-8-21-15(18-11)12-5-4-6-20-12/h4-6,8H,3,7H2,1-2H3,(H,16,19)
• InChIKey: NTTZUFDIAUTZOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.532764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3634334
• LogD (pH = 7.4): 3.3647823
• Log P: 3.3647997
• 摩尔折射率: 100.1252 cm^3
• 极化性: 34.531136 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 3.45
• LOG S: -4.69
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5