N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 766790
• 分子式: C13H18N4OS3
• 平均质量: 342.50322
• 单一同位素质量: 342.06427422
• SMILES: s1c(nnc1C)SCC(=O)NCc1nc(cs1)C(C)(C)C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C13H18N4OS3/c1-8-16-17-12(21-8)20-7-10(18)14-5-11-15-9(6-19-11)13(2,3)4/h6H,5,7H2,1-4H3,(H,14,18)
• InChIKey: MURKECUJLWVPOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.507787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.154454
• LogD (pH = 7.4): 2.1545415
• Log P: 2.1545455
• 摩尔折射率: 88.4551 cm^3
• 极化性: 33.55633 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.71
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6