N-(2,3-dimethylphenyl)-N'-ethyl-N'-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanediamide

• ChemBase编号: 331395
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(CC(=O)Nc1c(c(ccc1)C)C)N(Cc1cc(OCC=C)ccc1)CC
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)CC(=O)Nc1cccc(c1C)C)CC
• InChI: InChI=1S/C23H28N2O3/c1-5-13-28-20-11-8-10-19(14-20)16-25(6-2)23(27)15-22(26)24-21-12-7-9-17(3)18(21)4/h5,7-12,14H,1,6,13,15-16H2,2-4H3,(H,24,26)
• InChIKey: QYKMEPRENVGWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-N'-ethyl-N'-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanediamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-N'-ethyl-N'-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanediamide
• 别名: N-[3-(allyloxy)benzyl]-N'-(2,3-dimethylphenyl)-N-ethylmalonamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.425297
• LogD (pH = 7.4): 4.425296
• Log P: 4.425297
• 摩尔折射率: 113.9502 cm^3
• 极化性: 42.86395 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.129744
• 质子受体: 3