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

• ChemBase编号: 318389
• 分子式: C21H23FN2O5
• 平均质量: 402.4161232
• 单一同位素质量: 402.15910007
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)OC)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: COC(=O)c1cn(cc(c1=O)C(=O)N1CCOC(C1)c1ccc(cc1)F)C(C)C
• InChI: InChI=1S/C21H23FN2O5/c1-13(2)24-10-16(19(25)17(11-24)21(27)28-3)20(26)23-8-9-29-18(12-23)14-4-6-15(22)7-5-14/h4-7,10-11,13,18H,8-9,12H2,1-3H3
• InChIKey: GFOMAJNXVPGWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-[2-(4-fluorophenyl)morpholine-4-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxylate
• 别名: methyl 5-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}-1-isopropyl-4-oxo-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): 2.332747
• LogD (pH = 7.4): 2.3327472
• Log P: 2.3327472
• 摩尔折射率: 104.1855 cm^3
• 极化性: 39.63368 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: 0.52
• LOG S: -2.58
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5