3-methoxy-N-[1-(4-methoxy-3-methylphenyl)ethyl]-2,2-dimethylpropanamide

• ChemBase编号: 856959
• 分子式: C16H25NO3
• 平均质量: 279.3746
• 单一同位素质量: 279.18344367
• SMILES: C(=O)(C(COC)(C)C)NC(c1cc(c(cc1)OC)C)C
• Canonical SMILES: COCC(C(=O)NC(c1ccc(c(c1)C)OC)C)(C)C
• InChI: InChI=1S/C16H25NO3/c1-11-9-13(7-8-14(11)20-6)12(2)17-15(18)16(3,4)10-19-5/h7-9,12H,10H2,1-6H3,(H,17,18)
• InChIKey: RHCYTFBJQIGPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[1-(4-methoxy-3-methylphenyl)ethyl]-2,2-dimethylpropanamide
• IUPAC传统名: 3-methoxy-N-[1-(4-methoxy-3-methylphenyl)ethyl]-2,2-dimethylpropanamide
• 别名: 3-methoxy-N-[1-(4-methoxy-3-methylphenyl)ethyl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.500838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8520777
• LogD (pH = 7.4): 2.8520777
• Log P: 2.8520777
• 摩尔折射率: 80.1267 cm^3
• 极化性: 31.23834 Å^3
• 极化表面积: 47.56 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: 2.17
• LOG S: -3.09
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6