5-(4-hydroxy-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 618793
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(OCC=C)cccc3)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C29H34N2O5/c1-2-15-35-25-8-4-3-6-21(25)20-31-13-11-29(33,12-14-31)23-9-10-26-22(17-23)18-27(36-26)28(32)30-19-24-7-5-16-34-24/h2-4,6,8-10,17-18,24,33H,1,5,7,11-16,19-20H2,(H,30,32)
• InChIKey: JFYZMJUARUKJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxy-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-(4-hydroxy-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-{1-[2-(allyloxy)benzyl]-4-hydroxy-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.807199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39370584
• LogD (pH = 7.4): 2.167832
• Log P: 3.0265524
• 摩尔折射率: 139.4015 cm^3
• 极化性: 54.729153 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.55
• LOG S: -5.66
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 9