ethyl 4-oxo-5-phenoxy-1-[(1r,4r)-4-hydroxycyclohexyl]-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 747769
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)[C@@H]1CC[C@H](CC1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C20H23NO5/c1-2-25-20(24)17-12-21(14-8-10-15(22)11-9-14)13-18(19(17)23)26-16-6-4-3-5-7-16/h3-7,12-15,22H,2,8-11H2,1H3/t14-,15-
• InChIKey: MZWUYOMLUBYHBL-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-5-phenoxy-1-[(1r,4r)-4-hydroxycyclohexyl]-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 4-oxo-5-phenoxy-1-[(1r,4r)-4-hydroxycyclohexyl]pyridine-3-carboxylate
• 别名: ethyl 1-(trans-4-hydroxycyclohexyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.256509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9496582
• LogD (pH = 7.4): 2.9496582
• Log P: 2.9496582
• 摩尔折射率: 97.4141 cm^3
• 极化性: 37.456516 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 6