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

• ChemBase编号: 457617
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(c(nns1)C)CN(C(=O)CC(=O)Nc1c(C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C15H18N4O2S/c1-10-6-4-5-7-12(10)16-14(20)8-15(21)19(3)9-13-11(2)17-18-22-13/h4-7H,8-9H2,1-3H3,(H,16,20)
• InChIKey: IYZDCULOGOESFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.133791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8340349
• LogD (pH = 7.4): 1.834035
• Log P: 1.8340359
• 摩尔折射率: 87.2081 cm^3
• 极化性: 32.036327 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.11
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5