N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 565751
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: s1c(nnc1C)SCCCNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O2S2/c1-11-4-6-13(7-5-11)18-15(22)10-14(21)17-8-3-9-23-16-20-19-12(2)24-16/h4-7H,3,8-10H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: DEFKXNISTBAEGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.210354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0018177
• LogD (pH = 7.4): 2.0018194
• Log P: 2.00182
• 摩尔折射率: 100.0329 cm^3
• 极化性: 36.940437 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.27
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 8