N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide

• ChemBase编号: 213565
• 分子式: C22H29NO5
• 平均质量: 387.46936
• 单一同位素质量: 387.20457303
• SMILES: c12c(c(oc1CC(CC2O)(C)C)C(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCNC(=O)c2oc3c(c2C)C(O)CC(C3)(C)C)ccc1OC
• InChI: InChI=1S/C22H29NO5/c1-13-19-15(24)11-22(2,3)12-18(19)28-20(13)21(25)23-9-8-14-6-7-16(26-4)17(10-14)27-5/h6-7,10,15,24H,8-9,11-12H2,1-5H3,(H,23,25)
• InChIKey: CPFUFDGQRVCIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide

登记号

• PubChem SID: 164269475
• PubChem CID: 4868464

理论计算性质

• Acid pKa: 13.8214245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.891625
• LogD (pH = 7.4): 2.891625
• Log P: 2.891625
• 摩尔折射率: 107.8121 cm^3
• 极化性: 40.987587 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6
• 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