4-hydroxy-3,6,6-trimethyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide

• ChemBase编号: 211883
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c12c(c(oc1CC(CC2O)(C)C)C(=O)NCCc1ccccc1)C
• Canonical SMILES: O=C(c1oc2c(c1C)C(O)CC(C2)(C)C)NCCc1ccccc1
• InChI: InChI=1S/C20H25NO3/c1-13-17-15(22)11-20(2,3)12-16(17)24-18(13)19(23)21-10-9-14-7-5-4-6-8-14/h4-8,15,22H,9-12H2,1-3H3,(H,21,23)
• InChIKey: JEGDMRCSISREGP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267793
• PubChem CID: 4839332

理论计算性质

• Acid pKa: 13.8214245
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2069676
• LogD (pH = 7.4): 3.2069674
• Log P: 3.2069676
• 摩尔折射率: 94.8857 cm^3
• 极化性: 35.92905 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 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