3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 472700
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C19H21FN2O3/c1-12-10-16(18(23)21(3)13(12)2)19(24)22-8-9-25-17(11-22)14-4-6-15(20)7-5-14/h4-7,10,17H,8-9,11H2,1-3H3
• InChIKey: HRFXREJOLYYSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-1,5,6-trimethylpyridin-2-one
• 别名: 3-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}-1,5,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6220658
• LogD (pH = 7.4): 1.6220663
• Log P: 1.6220663
• 摩尔折射率: 94.3067 cm^3
• 极化性: 35.122894 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.1
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2