N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(thiolan-3-yl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 626091
• 分子式: C26H30N2O5S
• 平均质量: 482.5918
• 单一同位素质量: 482.18754307
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)C1CCSC1)O)cc2)C(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)C1CSCC1
• InChI: InChI=1S/C26H30N2O5S/c1-31-22-6-4-19(15-23(22)32-2)27-25(29)24-14-17-13-18(3-5-21(17)33-24)26(30)8-10-28(11-9-26)20-7-12-34-16-20/h3-6,13-15,20,30H,7-12,16H2,1-2H3,(H,27,29)
• InChIKey: SHOWAWRFYSCEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(thiolan-3-yl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(thiolan-3-yl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: N-(3,4-dimethoxyphenyl)-5-[4-hydroxy-1-(tetrahydro-3-thienyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.514453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4751067
• LogD (pH = 7.4): 1.1781752
• Log P: 2.6489308
• 摩尔折射率: 135.1348 cm^3
• 极化性: 52.677345 Å^3
• 极化表面积: 84.17 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: 2.28
• LOG S: -5.48
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 4