2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 632366
• 分子式: C16H17N3OS3
• 平均质量: 363.52068
• 单一同位素质量: 363.05337518
• SMILES: c1(CC(=O)N(Cc2nc(sc2)c2sccc2)C)sc(nc1C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H17N3OS3/c1-10-14(23-11(2)17-10)7-15(20)19(3)8-12-9-22-16(18-12)13-5-4-6-21-13/h4-6,9H,7-8H2,1-3H3
• InChIKey: AMVMRWNCKLABGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5618205
• LogD (pH = 7.4): 2.5637028
• Log P: 2.563727
• 摩尔折射率: 104.2962 cm^3
• 极化性: 36.555344 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: 2.74
• LOG S: -4.19
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5