methyl 4-oxo-1-(propan-2-yl)-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 728147
• 分子式: C16H19F3N2O5
• 平均质量: 376.3276696
• 单一同位素质量: 376.12460638
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)OC)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: COC(=O)c1cn(cc(c1=O)C(=O)N1CCOC(C1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C16H19F3N2O5/c1-9(2)21-6-10(13(22)11(7-21)15(24)25-3)14(23)20-4-5-26-12(8-20)16(17,18)19/h6-7,9,12H,4-5,8H2,1-3H3
• InChIKey: QZVSVYYVFYZYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-1-(propan-2-yl)-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 1-isopropyl-4-oxo-5-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridine-3-carboxylate
• 别名: methyl 1-isopropyl-4-oxo-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-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): 1.420668
• LogD (pH = 7.4): 1.4206685
• Log P: 1.4206685
• 摩尔折射率: 84.8066 cm^3
• 极化性: 31.725155 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.84
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5