2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 368001
• 分子式: C17H17N3OS2
• 平均质量: 343.46638
• 单一同位素质量: 343.08130418
• SMILES: n1c(csc1CCNC(=O)Cc1nc(sc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N3OS2/c1-12-19-14(10-22-12)9-16(21)18-8-7-17-20-15(11-23-17)13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3,(H,18,21)
• InChIKey: WDEDTVBAGMZUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.107571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9205623
• LogD (pH = 7.4): 2.9219387
• Log P: 2.921956
• 摩尔折射率: 91.9732 cm^3
• 极化性: 36.747574 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.73
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6