N'-(2,4-dimethylphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanediamide

• ChemBase编号: 424145
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(n(ccn1)C)SCCNC(=O)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1C)C)NCCSc1nccn1C
• InChI: InChI=1S/C17H22N4O2S/c1-12-4-5-14(13(2)10-12)20-16(23)11-15(22)18-7-9-24-17-19-6-8-21(17)3/h4-6,8,10H,7,9,11H2,1-3H3,(H,18,22)(H,20,23)
• InChIKey: BOQCNFQBSOOOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}propanediamide
• 别名: N-(2,4-dimethylphenyl)-N'-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}malonamide

理论计算性质

JChem

• Acid pKa: 13.231118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3288288
• LogD (pH = 7.4): 2.5035825
• Log P: 2.5064695
• 摩尔折射率: 98.4423 cm^3
• 极化性: 36.71635 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.17
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7