5-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 619078
• 分子式: C28H31ClN2O4
• 平均质量: 495.00974
• 单一同位素质量: 494.19723516
• SMILES: c1(oc2c(c1)cc(C1(CCN(C/C(=C/c3ccccc3)/Cl)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C28H31ClN2O4/c29-23(15-20-5-2-1-3-6-20)19-31-12-10-28(33,11-13-31)22-8-9-25-21(16-22)17-26(35-25)27(32)30-18-24-7-4-14-34-24/h1-3,5-6,8-9,15-17,24,33H,4,7,10-14,18-19H2,(H,30,32)/b23-15-
• InChIKey: URGOXBATZMBIMD-HAHDFKILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6752598
• LogD (pH = 7.4): 3.1165924
• Log P: 3.2996526
• 摩尔折射率: 138.8104 cm^3
• 极化性: 54.11173 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: 3.82
• LOG S: -6.55
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7