N'-(2,4-dimethylphenyl)-N-(3-hydroxy-3-methylbutyl)-N-methylethanediamide

• ChemBase编号: 595643
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(C(=O)N(CCC(O)(C)C)C)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C16H24N2O3/c1-11-6-7-13(12(2)10-11)17-14(19)15(20)18(5)9-8-16(3,4)21/h6-7,10,21H,8-9H2,1-5H3,(H,17,19)
• InChIKey: DNXACTTYXGFOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-(3-hydroxy-3-methylbutyl)-N-methylethanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-(3-hydroxy-3-methylbutyl)-N-methylethanediamide
• 别名: N'-(2,4-dimethylphenyl)-N-(3-hydroxy-3-methylbutyl)-N-methylethanediamide

理论计算性质

JChem

• Acid pKa: 11.570077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9048117
• LogD (pH = 7.4): 1.9047842
• Log P: 1.9048121
• 摩尔折射率: 84.6286 cm^3
• 极化性: 31.619934 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.73
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5