4-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)oxane-4-carboxamide

• ChemBase编号: 221692
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: C(=O)(C1(c2cc(c(cc2)OC)OC)CCOCC1)NC(CCc1ccccc1)C
• Canonical SMILES: COc1cc(ccc1OC)C1(CCOCC1)C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C24H31NO4/c1-18(9-10-19-7-5-4-6-8-19)25-23(26)24(13-15-29-16-14-24)20-11-12-21(27-2)22(17-20)28-3/h4-8,11-12,17-18H,9-10,13-16H2,1-3H3,(H,25,26)
• InChIKey: OEJXXJQMKRMWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)oxane-4-carboxamide
• IUPAC传统名: 4-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)oxane-4-carboxamide

登记号

• PubChem SID: 164277602
• PubChem CID: 42648874

理论计算性质

• Acid pKa: 15.39643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.863147
• LogD (pH = 7.4): 3.8631473
• Log P: 3.8631473
• 摩尔折射率: 114.0231 cm^3
• 极化性: 44.54223 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 8
• 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