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

• ChemBase编号: 515391
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: c1(sc(nc1C)C)CC(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C13H18N4OS2/c1-7(2)13-11(20-17-16-13)6-14-12(18)5-10-8(3)15-9(4)19-10/h7H,5-6H2,1-4H3,(H,14,18)
• InChIKey: LAUWLSSVUQMHHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.84

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.478175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.892056
• LogD (pH = 7.4): 1.8939134
• Log P: 1.8939371
• 摩尔折射率: 80.5968 cm^3
• 极化性: 30.404495 Å^3
• 极化表面积: 67.77 Å^2