ethyl 4-oxo-5-phenoxy-1-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 586863
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(c(=O)c(cn(c1)CC1ON=C(C1)C(C)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CC2ON=C(C2)C(C)C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C21H24N2O5/c1-4-26-21(25)17-12-23(11-16-10-18(14(2)3)22-28-16)13-19(20(17)24)27-15-8-6-5-7-9-15/h5-9,12-14,16H,4,10-11H2,1-3H3
• InChIKey: SHANWFYVVASOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-5-phenoxy-1-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-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): 4.096697
• LogD (pH = 7.4): 4.1008787
• Log P: 4.1009326
• 摩尔折射率: 104.2721 cm^3
• 极化性: 40.102837 Å^3
• 极化表面积: 77.43 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: 2.09
• LOG S: -3.79
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 8