N-(2,5-dimethoxyphenyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase编号: 663299
• 分子式: C28H30N2O6
• 平均质量: 490.5476
• 单一同位素质量: 490.21038669
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3oc(cc3)C)CC1)O)cc2)C(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccc(o1)C)OC
• InChI: InChI=1S/C28H30N2O6/c1-18-4-6-22(35-18)17-30-12-10-28(32,11-13-30)20-5-8-24-19(14-20)15-26(36-24)27(31)29-23-16-21(33-2)7-9-25(23)34-3/h4-9,14-16,32H,10-13,17H2,1-3H3,(H,29,31)
• InChIKey: FZPBRGMRXCOHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-5-{4-hydroxy-1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.116341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29671326
• LogD (pH = 7.4): 2.0693562
• Log P: 2.9964187
• 摩尔折射率: 137.5463 cm^3
• 极化性: 53.04218 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: 3.18
• LOG S: -5.61
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5