5-{1-[(2-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 477625
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(OCC)cccc3)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C28H34N2O5/c1-2-33-24-8-4-3-6-20(24)19-30-13-11-28(32,12-14-30)22-9-10-25-21(16-22)17-26(35-25)27(31)29-18-23-7-5-15-34-23/h3-4,6,8-10,16-17,23,32H,2,5,7,11-15,18-19H2,1H3,(H,29,31)
• InChIKey: JQFYOCSHWCGZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(2-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2-ethoxybenzyl)-4-hydroxy-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.807199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.040702343
• LogD (pH = 7.4): 1.8145894
• Log P: 2.6521106
• 摩尔折射率: 134.9874 cm^3
• 极化性: 53.12767 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.3
• LOG S: -5.72
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6