N-[2-(2-methoxyphenyl)ethyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 464816
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C(=O)(C1CC(OCC1)(C)C)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H25NO3/c1-17(2)12-14(9-11-21-17)16(19)18-10-8-13-6-4-5-7-15(13)20-3/h4-7,14H,8-12H2,1-3H3,(H,18,19)
• InChIKey: NMYOHGQWLWTFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.764254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.167008
• LogD (pH = 7.4): 2.1670082
• Log P: 2.1670084
• 摩尔折射率: 83.0011 cm^3
• 极化性: 32.430454 Å^3
• 极化表面积: 47.56 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: 1.61
• LOG S: -3.64
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4