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

• ChemBase编号: 355122
• 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)C(=O)Nc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C15H18N4O2S/c1-9-5-6-12(10(2)7-9)16-14(20)15(21)19(4)8-13-11(3)17-18-22-13/h5-7H,8H2,1-4H3,(H,16,20)
• InChIKey: BQDQYSMAEOQHBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.567099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4148216
• LogD (pH = 7.4): 2.414795
• Log P: 2.414823
• 摩尔折射率: 87.7001 cm^3
• 极化性: 31.96091 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.36
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4