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

• ChemBase编号: 394024
• 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(CC1)C/C=C/c1c(OC)cccc1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C29H34N2O5/c1-34-25-9-3-2-6-21(25)7-4-14-31-15-12-29(33,13-16-31)23-10-11-26-22(18-23)19-27(36-26)28(32)30-20-24-8-5-17-35-24/h2-4,6-7,9-11,18-19,24,33H,5,8,12-17,20H2,1H3,(H,30,32)/b7-4+
• InChIKey: WFASGJSBRKLYIZ-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-{4-hydroxy-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-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): 0.47289306
• LogD (pH = 7.4): 2.232655
• Log P: 2.9052184
• 摩尔折射率: 140.5574 cm^3
• 极化性: 54.80752 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.38
• LOG S: -6.36
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 7