5-{4-hydroxy-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 624119
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: c1(oc2c(c1)cc(C1(CCN(C/C(=C/c3ccccc3)/C)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C29H34N2O4/c1-21(16-22-6-3-2-4-7-22)20-31-13-11-29(33,12-14-31)24-9-10-26-23(17-24)18-27(35-26)28(32)30-19-25-8-5-15-34-25/h2-4,6-7,9-10,16-18,25,33H,5,8,11-15,19-20H2,1H3,(H,30,32)/b21-16+
• InChIKey: URBHJHLVAJRXJU-LTGZKZEYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-{4-hydroxy-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36557487
• LogD (pH = 7.4): 2.1006994
• Log P: 3.3062508
• 摩尔折射率: 138.3762 cm^3
• 极化性: 54.140736 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 3.86
• LOG S: -6.45
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7