N-(2H-1,3-benzodioxol-5-ylmethyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase编号: 398246
• 分子式: C28H28N2O6
• 平均质量: 488.53172
• 单一同位素质量: 488.19473663
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3oc(cc3)C)CC1)O)cc2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H28N2O6/c1-18-2-5-22(35-18)16-30-10-8-28(32,9-11-30)21-4-7-23-20(13-21)14-26(36-23)27(31)29-15-19-3-6-24-25(12-19)34-17-33-24/h2-7,12-14,32H,8-11,15-17H2,1H3,(H,29,31)
• InChIKey: WPAOHOYXULEOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-5-{4-hydroxy-1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.808619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.058356427
• LogD (pH = 7.4): 1.714338
• Log P: 2.6418993
• 摩尔折射率: 133.441 cm^3
• 极化性: 52.12919 Å^3
• 极化表面积: 97.31 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: 7
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.92
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6