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

• ChemBase编号: 489015
• 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/c1ccc(cc1)OC)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C29H34N2O5/c1-34-24-9-6-21(7-10-24)4-2-14-31-15-12-29(33,13-16-31)23-8-11-26-22(18-23)19-27(36-26)28(32)30-20-25-5-3-17-35-25/h2,4,6-11,18-19,25,33H,3,5,12-17,20H2,1H3,(H,30,32)/b4-2+
• InChIKey: WDIOCEMXTKVHHR-DUXPYHPUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(2E)-3-(4-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-(4-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-(4-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): 0.26410282
• LogD (pH = 7.4): 2.0382335
• Log P: 2.9052184
• 摩尔折射率: 140.5574 cm^3
• 极化性: 54.805225 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: -6.22
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 7