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

• ChemBase编号: 377581
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)[C@H](C(=O)N)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C19H22N2O5/c1-4-25-19(24)14-10-21(16(12(2)3)18(20)23)11-15(17(14)22)26-13-8-6-5-7-9-13/h5-12,16H,4H2,1-3H3,(H2,20,23)/t16-/m0/s1
• InChIKey: NKXJPAALMBSMCT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1S)-1-carbamoyl-2-methylpropyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(1S)-1-carbamoyl-2-methylpropyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.69034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6644063
• LogD (pH = 7.4): 2.6644063
• Log P: 2.6644063
• 摩尔折射率: 96.1267 cm^3
• 极化性: 36.94677 Å^3
• 极化表面积: 98.93 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.89
• 极化表面积: 100.62 Å^2
• 可自由旋转的化学键: 8