N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase编号: 184774
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: c1(C2(CNC(=O)C)CCOCC2)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1(CCOCC1)CNC(=O)C
• InChI: InChI=1S/C16H23NO4/c1-12(18)17-11-16(6-8-21-9-7-16)13-4-5-14(19-2)15(10-13)20-3/h4-5,10H,6-9,11H2,1-3H3,(H,17,18)
• InChIKey: HOTQCBMEHPVNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC传统名: N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}acetamide

登记号

• PubChem SID: 164240684
• PubChem CID: 753989

理论计算性质

• Acid pKa: 15.541019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81163627
• LogD (pH = 7.4): 0.81163687
• Log P: 0.81163687
• 摩尔折射率: 80.0756 cm^3
• 极化性: 31.27939 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds