5-[2-(4-chlorophenyl)morpholine-4-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 385120
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)Cl)OCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C17H17ClN2O3/c1-11-8-15(21)14(9-19-11)17(22)20-6-7-23-16(10-20)12-2-4-13(18)5-3-12/h2-5,8-9,16H,6-7,10H2,1H3,(H,19,21)
• InChIKey: FTUSPBGUMOCBDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-chlorophenyl)morpholine-4-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[2-(4-chlorophenyl)morpholine-4-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[2-(4-chlorophenyl)morpholin-4-yl]carbonyl}-2-methylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.122738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8732611
• LogD (pH = 7.4): 1.8732536
• Log P: 1.8732613
• 摩尔折射率: 89.2875 cm^3
• 极化性: 33.64685 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 0.81
• LOG S: -2.32
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2