5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 476888
• 分子式: C28H32N2O6
• 平均质量: 492.56348
• 单一同位素质量: 492.22603675
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc4c(OCCO4)cc3)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc2c(c1)OCCO2)NCC1CCCO1
• InChI: InChI=1S/C28H32N2O6/c31-27(29-17-22-2-1-11-33-22)26-16-20-15-21(4-6-23(20)36-26)28(32)7-9-30(10-8-28)18-19-3-5-24-25(14-19)35-13-12-34-24/h3-6,14-16,22,32H,1-2,7-13,17-18H2,(H,29,31)
• InChIKey: WDUMTXVPXQRDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxy-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.807198
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5335722
• LogD (pH = 7.4): 1.2339753
• Log P: 1.9661064
• 摩尔折射率: 134.733 cm^3
• 极化性: 53.08084 Å^3
• 极化表面积: 93.4 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: 2.78
• LOG S: -5.53
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 6