5-{4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 374072
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(c(c(cc3)OC)C)C)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C29H36N2O5/c1-19-20(2)25(34-3)8-6-21(19)18-31-12-10-29(33,11-13-31)23-7-9-26-22(15-23)16-27(36-26)28(32)30-17-24-5-4-14-35-24/h6-9,15-16,24,33H,4-5,10-14,17-18H2,1-3H3,(H,30,32)
• InChIKey: GEVAOKLLSFEGEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[4-hydroxy-1-(4-methoxy-2,3-dimethylbenzyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.807202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2726188
• LogD (pH = 7.4): 1.9672092
• Log P: 3.3221455
• 摩尔折射率: 140.3212 cm^3
• 极化性: 54.815952 Å^3
• 极化表面积: 84.17 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: 6
• 质子供体: 2
• Log P: 3.67
• LOG S: -6.05
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6