2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 655214
• 分子式: C11H14N4OS3
• 平均质量: 314.45006
• 单一同位素质量: 314.03297409
• SMILES: c1(nc(sc1)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1scc(n1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H14N4OS3/c1-7-13-9(6-18-7)10(16)12-4-3-5-17-11-15-14-8(2)19-11/h6H,3-5H2,1-2H3,(H,12,16)
• InChIKey: OIAUSHNDGUWGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.64814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1837451
• LogD (pH = 7.4): 1.1837505
• Log P: 1.1837506
• 摩尔折射率: 80.3179 cm^3
• 极化性: 29.713743 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: 1.58
• LOG S: -2.85
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6