2-(2,3-dimethylphenoxy)-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide

• ChemBase编号: 743282
• 分子式: C16H25NO3
• 平均质量: 279.3746
• 单一同位素质量: 279.18344367
• SMILES: C(=O)(N(CCC(O)(C)C)C)COc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N(CCC(O)(C)C)C)COc1cccc(c1C)C
• InChI: InChI=1S/C16H25NO3/c1-12-7-6-8-14(13(12)2)20-11-15(18)17(5)10-9-16(3,4)19/h6-8,19H,9-11H2,1-5H3
• InChIKey: VSSLZVFLFYSVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide
• 别名: 2-(2,3-dimethylphenoxy)-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.3312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0278196
• LogD (pH = 7.4): 2.0278196
• Log P: 2.0278196
• 摩尔折射率: 80.5185 cm^3
• 极化性: 31.093597 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.78
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6