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

• ChemBase编号: 648595
• 分子式: C14H19N3OS2
• 平均质量: 309.45016
• 单一同位素质量: 309.09695424
• SMILES: n1c(c(sc1CCC)CNC(=O)Cc1nc(sc1)C)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C14H19N3OS2/c1-4-5-14-16-9(2)12(20-14)7-15-13(18)6-11-8-19-10(3)17-11/h8H,4-7H2,1-3H3,(H,15,18)
• InChIKey: RJVZGZLCVVAAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.847169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.108125
• LogD (pH = 7.4): 2.110648
• Log P: 2.11068
• 摩尔折射率: 81.2268 cm^3
• 极化性: 31.212566 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: 1.65
• LOG S: -2.87
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6