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

• ChemBase编号: 821900
• 分子式: C27H28N2O6
• 平均质量: 476.52102
• 单一同位素质量: 476.19473663
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3occc3)CC1)O)cc2)C(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C27H28N2O6/c1-32-23-8-6-20(16-24(23)33-2)28-26(30)25-15-18-14-19(5-7-22(18)35-25)27(31)9-11-29(12-10-27)17-21-4-3-13-34-21/h3-8,13-16,31H,9-12,17H2,1-2H3,(H,28,30)
• InChIKey: UHTPTLZIGMAAHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5136795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20305389
• LogD (pH = 7.4): 1.9764726
• Log P: 2.7968574
• 摩尔折射率: 132.3966 cm^3
• 极化性: 51.277866 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.93
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5