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

• ChemBase编号: 849057
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(c(=O)c(cn(c1)CCN(C(C)C)C(C)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCN(C(C)C)C(C)C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C22H30N2O4/c1-6-27-22(26)19-14-23(12-13-24(16(2)3)17(4)5)15-20(21(19)25)28-18-10-8-7-9-11-18/h7-11,14-17H,6,12-13H2,1-5H3
• InChIKey: OUWGTBRXZJUDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[bis(propan-2-yl)amino]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(diisopropylamino)ethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[2-(diisopropylamino)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8357007
• LogD (pH = 7.4): 2.356255
• Log P: 4.1025167
• 摩尔折射率: 111.0843 cm^3
• 极化性: 42.754864 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.72
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 10