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

• ChemBase编号: 373807
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)OCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN2O3/c1-2-15-9-13(10-17(22)20-15)18(23)21-7-8-24-16(11-21)12-3-5-14(19)6-4-12/h3-6,9-10,16H,2,7-8,11H2,1H3,(H,20,22)
• InChIKey: PNUOEWJSEAUTDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5253597
• LogD (pH = 7.4): 1.5252506
• Log P: 1.525362
• 摩尔折射率: 89.5769 cm^3
• 极化性: 33.29006 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: 1.21
• LOG S: -2.64
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3