N'-[1-(2-methoxyphenyl)propan-2-yl]-N'-methyl-N-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 534628
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: c1(NC(=O)CCC(=O)N(C(Cc2c(OC)cccc2)C)C)c(cc(cc1C)C)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)CCC(=O)Nc1c(C)cc(cc1C)C)C)C
• InChI: InChI=1S/C24H32N2O3/c1-16-13-17(2)24(18(3)14-16)25-22(27)11-12-23(28)26(5)19(4)15-20-9-7-8-10-21(20)29-6/h7-10,13-14,19H,11-12,15H2,1-6H3,(H,25,27)
• InChIKey: GBOMXCOFWGWZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[1-(2-methoxyphenyl)propan-2-yl]-N'-methyl-N-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N'-[1-(2-methoxyphenyl)propan-2-yl]-N'-methyl-N-(2,4,6-trimethylphenyl)succinamide
• 别名: N'-mesityl-N-[2-(2-methoxyphenyl)-1-methylethyl]-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.908434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4885306
• LogD (pH = 7.4): 4.4885306
• Log P: 4.4885306
• 摩尔折射率: 118.8031 cm^3
• 极化性: 44.871895 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: 3.41
• LOG S: -5.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8