5-acetyl-3-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 822832
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H21ClN2O4/c1-12-16(13(2)24)10-17(19(25)22-12)20(26)23-7-8-27-15(11-23)9-14-5-3-4-6-18(14)21/h3-6,10,15H,7-9,11H2,1-2H3,(H,22,25)
• InChIKey: WRWDQALKIQYTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-{[2-(2-chlorobenzyl)-4-morpholinyl]carbonyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.188893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6697041
• LogD (pH = 7.4): 1.6690872
• Log P: 1.6697122
• 摩尔折射率: 104.0217 cm^3
• 极化性: 39.265038 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.75
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 4