5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 547049
• 分子式: C26H26N2O5
• 平均质量: 446.49504
• 单一同位素质量: 446.18417194
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cocc3)CC1)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccoc1
• InChI: InChI=1S/C26H26N2O5/c1-31-23-5-3-2-4-21(23)27-25(29)24-15-19-14-20(6-7-22(19)33-24)26(30)9-11-28(12-10-26)16-18-8-13-32-17-18/h2-8,13-15,17,30H,9-12,16H2,1H3,(H,27,29)
• InChIKey: FDMJAIPSKZYMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(3-furylmethyl)-4-hydroxy-4-piperidinyl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.455757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47977707
• LogD (pH = 7.4): 2.2514615
• Log P: 3.0345275
• 摩尔折射率: 126.0559 cm^3
• 极化性: 48.756702 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.57
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5