4-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)oxane-4-carboxamide

• ChemBase编号: 225285
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCOCC1)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H27NO6/c1-25-17-7-5-15(6-8-17)22(9-11-29-12-10-22)21(24)23-16-13-18(26-2)20(28-4)19(14-16)27-3/h5-8,13-14H,9-12H2,1-4H3,(H,23,24)
• InChIKey: PYVGTRHVTSCRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)oxane-4-carboxamide
• IUPAC传统名: 4-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)oxane-4-carboxamide

登记号

• PubChem SID: 164281195
• PubChem CID: 56763499

理论计算性质

• Acid pKa: 13.397446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.691095
• LogD (pH = 7.4): 2.6910949
• Log P: 2.691095
• 摩尔折射率: 110.1205 cm^3
• 极化性: 42.223946 Å^3
• 极化表面积: 75.25 Å^2
• 可自由旋转的化学键: 7
• 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