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

• ChemBase编号: 843260
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2CC(OCC2)CCc2ccccc2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C19H22N2O4/c1-24-18-12-20-16(11-17(18)22)19(23)21-9-10-25-15(13-21)8-7-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3,(H,20,22)
• InChIKey: MFFGSIAWXHSFQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[2-(2-phenylethyl)morpholine-4-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-methoxy-2-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H-pyridin-4-one
• 别名: 5-methoxy-2-{[2-(2-phenylethyl)-4-morpholinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.240827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7066847
• LogD (pH = 7.4): 1.7008382
• Log P: 1.7067603
• 摩尔折射率: 95.9692 cm^3
• 极化性: 36.068638 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.13
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5