2-{[(4-methoxy-2,3,6-trimethylphenyl)methyl](methyl)amino}-N-methylacetamide

• ChemBase编号: 500900
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: c1(c(c(c(cc1C)OC)C)C)CN(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(Cc1c(C)cc(c(c1C)C)OC)C
• InChI: InChI=1S/C15H24N2O2/c1-10-7-14(19-6)12(3)11(2)13(10)8-17(5)9-15(18)16-4/h7H,8-9H2,1-6H3,(H,16,18)
• InChIKey: RXEMJBPQTZPMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methoxy-2,3,6-trimethylphenyl)methyl](methyl)amino}-N-methylacetamide
• IUPAC传统名: 2-{[(4-methoxy-2,3,6-trimethylphenyl)methyl](methyl)amino}-N-methylacetamide
• 别名: N~2~-(4-methoxy-2,3,6-trimethylbenzyl)-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.748622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28401157
• LogD (pH = 7.4): 1.8841305
• Log P: 2.1919522
• 摩尔折射率: 78.991 cm^3
• 极化性: 30.078018 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.45
• LOG S: -3.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5