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

• ChemBase编号: 688357
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3oc(cc3)C)CC1)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C27H28N2O5/c1-18-7-9-21(33-18)17-29-13-11-27(31,12-14-29)20-8-10-23-19(15-20)16-25(34-23)26(30)28-22-5-3-4-6-24(22)32-2/h3-10,15-16,31H,11-14,17H2,1-2H3,(H,28,30)
• InChIKey: LXDQSKOVLPWXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.455849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45437923
• LogD (pH = 7.4): 2.227064
• Log P: 3.15409
• 摩尔折射率: 131.0831 cm^3
• 极化性: 50.52306 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: 3.16
• LOG S: -5.71
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5