2-[2-(4-fluorophenyl)morpholine-4-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 477385
• 分子式: C17H17FN2O4
• 平均质量: 332.3262832
• 单一同位素质量: 332.11723525
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)OCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C17H17FN2O4/c1-23-15-9-19-13(8-14(15)21)17(22)20-6-7-24-16(10-20)11-2-4-12(18)5-3-11/h2-5,8-9,16H,6-7,10H2,1H3,(H,19,21)
• InChIKey: YHNOIILNARDURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)morpholine-4-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[2-(4-fluorophenyl)morpholine-4-carbonyl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.240258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1161568
• LogD (pH = 7.4): 1.1103026
• Log P: 1.1162324
• 摩尔折射率: 86.8296 cm^3
• 极化性: 32.19348 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.67
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3