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

• ChemBase编号: 575628
• 分子式: C14H19N3OS2
• 平均质量: 309.45016
• 单一同位素质量: 309.09695424
• SMILES: c1(nc(cs1)C)C(N(C(=O)Cc1sc(nc1C)C)C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)Cc1sc(nc1C)C)C)C
• InChI: InChI=1S/C14H19N3OS2/c1-8-7-19-14(15-8)10(3)17(5)13(18)6-12-9(2)16-11(4)20-12/h7,10H,6H2,1-5H3
• InChIKey: DTRWRWJTFLNZLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.451631
• LogD (pH = 7.4): 1.4536122
• Log P: 1.4536375
• 摩尔折射率: 81.2393 cm^3
• 极化性: 31.21233 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: 2.24
• LOG S: -3.37
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4