ethyl 4-oxo-5-phenoxy-1-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 443116
• 分子式: C23H21NO4
• 平均质量: 375.41714
• 单一同位素质量: 375.14705816
• SMILES: c1(cn([C@H]2[C@@H](C2)c2ccccc2)cc(c1=O)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C23H21NO4/c1-2-27-23(26)19-14-24(20-13-18(20)16-9-5-3-6-10-16)15-21(22(19)25)28-17-11-7-4-8-12-17/h3-12,14-15,18,20H,2,13H2,1H3/t18-,20+/m0/s1
• InChIKey: IPJAIZMHONLJAY-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-5-phenoxy-1-[(1R,2S)-2-phenylcyclopropyl]-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 4-oxo-5-phenoxy-1-[(1R,2S)-2-phenylcyclopropyl]pyridine-3-carboxylate
• 别名: ethyl 4-oxo-5-phenoxy-1-[(1R*,2S*)-2-phenylcyclopropyl]-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5014477
• LogD (pH = 7.4): 4.5014477
• Log P: 4.5014477
• 摩尔折射率: 106.5082 cm^3
• 极化性: 40.807407 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.75
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 7