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

• ChemBase编号: 580714
• 分子式: C12H16N4OS2
• 平均质量: 296.41164
• 单一同位素质量: 296.07655315
• SMILES: c1(c(snn1)CNC(=O)Cc1nc(sc1)C)C(C)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C12H16N4OS2/c1-7(2)12-10(19-16-15-12)5-13-11(17)4-9-6-18-8(3)14-9/h6-7H,4-5H2,1-3H3,(H,13,17)
• InChIKey: NCTGVWQGJZDCSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.268344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0146194
• LogD (pH = 7.4): 2.0159607
• Log P: 2.0159779
• 摩尔折射率: 75.8492 cm^3
• 极化性: 28.6564 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.89
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5