ethyl 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 490608
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)[C@@H]1[C@H](COC1)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)[C@H]1COC[C@@H]1OCC
• InChI: InChI=1S/C20H23NO6/c1-3-25-18-13-24-12-16(18)21-10-15(20(23)26-4-2)19(22)17(11-21)27-14-8-6-5-7-9-14/h5-11,16,18H,3-4,12-13H2,1-2H3/t16-,18-/m0/s1
• InChIKey: VUCSBAYLFVGCOK-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7479722
• LogD (pH = 7.4): 2.7479722
• Log P: 2.7479722
• 摩尔折射率: 98.9374 cm^3
• 极化性: 38.24552 Å^3
• 极化表面积: 74.3 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: 0
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 8