3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 371679
• 分子式: C22H19FN2O3
• 平均质量: 378.3962632
• 单一同位素质量: 378.1379707
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)OCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C22H19FN2O3/c23-17-8-6-16(7-9-17)20-14-25(12-13-28-20)22(27)18-10-11-19(24-21(18)26)15-4-2-1-3-5-15/h1-11,20H,12-14H2,(H,24,26)
• InChIKey: PSHUZSDKERESIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-6-phenyl-1H-pyridin-2-one
• 别名: 3-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}-6-phenylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.109103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2508512
• LogD (pH = 7.4): 2.2501097
• Log P: 2.2508607
• 摩尔折射率: 104.992 cm^3
• 极化性: 39.237232 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.91
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3