N-(2,3-dimethylphenyl)-N'-{2-[(2-ethylphenyl)carbamoyl]ethyl}propanediamide

• ChemBase编号: 787618
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NCCC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCNC(=O)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H27N3O3/c1-4-17-9-5-6-10-19(17)25-20(26)12-13-23-21(27)14-22(28)24-18-11-7-8-15(2)16(18)3/h5-11H,4,12-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
• InChIKey: QTIJXQANGZVLNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-N'-{2-[(2-ethylphenyl)carbamoyl]ethyl}propanediamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-N'-{2-[(2-ethylphenyl)carbamoyl]ethyl}propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-{3-[(2-ethylphenyl)amino]-3-oxopropyl}malonamide

理论计算性质

JChem

• Acid pKa: 13.151836
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.654049
• LogD (pH = 7.4): 3.6540482
• Log P: 3.654049
• 摩尔折射率: 112.7699 cm^3
• 极化性: 41.709583 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.89
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 8