3-chloro-5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 517612
• 分子式: C16H13Cl3N2O3
• 平均质量: 387.64502
• 单一同位素质量: 385.99917533
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H13Cl3N2O3/c17-11-2-1-9(5-12(11)18)14-8-21(3-4-24-14)16(23)10-6-13(19)15(22)20-7-10/h1-2,5-7,14H,3-4,8H2,(H,20,22)
• InChIKey: WBSMCWYXSYVNNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5268698
• LogD (pH = 7.4): 2.5214558
• Log P: 2.52694
• 摩尔折射率: 93.4183 cm^3
• 极化性: 35.678623 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: 1.29
• LOG S: -3.13
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2