N'-(3-ethylphenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]butanediamide

• ChemBase编号: 505931
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1nc(c(s1)CNC(=O)CCC(=O)Nc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCc1snnc1C
• InChI: InChI=1S/C16H20N4O2S/c1-3-12-5-4-6-13(9-12)18-16(22)8-7-15(21)17-10-14-11(2)19-20-23-14/h4-6,9H,3,7-8,10H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: VRVLEKAXABGBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]succinamide
• 别名: N-(3-ethylphenyl)-N'-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.066287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9875618
• LogD (pH = 7.4): 1.9875627
• Log P: 1.9875628
• 摩尔折射率: 91.4616 cm^3
• 极化性: 33.867447 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.95
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7