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

• ChemBase编号: 424771
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)OCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C19H21FN2O3/c1-12(2)16-8-7-15(18(23)21-16)19(24)22-9-10-25-17(11-22)13-3-5-14(20)6-4-13/h3-8,12,17H,9-11H2,1-2H3,(H,21,23)
• InChIKey: VUPIJGKTIBAAKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0425215
• LogD (pH = 7.4): 2.0423286
• Log P: 2.042524
• 摩尔折射率: 94.1236 cm^3
• 极化性: 35.122894 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: 1.56
• LOG S: -3.04
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3