N'-cyclopropyl-N-(2,5-dimethylphenyl)-N'-[(4-ethoxyphenyl)methyl]propanediamide

• ChemBase编号: 628539
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)OCC)CC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)CC(=O)Nc1cc(C)ccc1C)C1CC1
• InChI: InChI=1S/C23H28N2O3/c1-4-28-20-11-7-18(8-12-20)15-25(19-9-10-19)23(27)14-22(26)24-21-13-16(2)5-6-17(21)3/h5-8,11-13,19H,4,9-10,14-15H2,1-3H3,(H,24,26)
• InChIKey: YYSRMHOZZYCVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopropyl-N-(2,5-dimethylphenyl)-N'-[(4-ethoxyphenyl)methyl]propanediamide
• IUPAC传统名: N'-cyclopropyl-N-(2,5-dimethylphenyl)-N'-[(4-ethoxyphenyl)methyl]propanediamide
• 别名: N-cyclopropyl-N'-(2,5-dimethylphenyl)-N-(4-ethoxybenzyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.118003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.159611
• LogD (pH = 7.4): 4.1596103
• Log P: 4.159611
• 摩尔折射率: 111.9987 cm^3
• 极化性: 42.373924 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.49
• LOG S: -4.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8