1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 327644
• 分子式: C18H17ClN2O3
• 平均质量: 344.79218
• 单一同位素质量: 344.09277009
• SMILES: C(=O)(N1CC(Cc2c(Cl)cccc2)OCC1)C(=O)c1cnccc1
• Canonical SMILES: O=C(C(=O)N1CCOC(C1)Cc1ccccc1Cl)c1cccnc1
• InChI: InChI=1S/C18H17ClN2O3/c19-16-6-2-1-4-13(16)10-15-12-21(8-9-24-15)18(23)17(22)14-5-3-7-20-11-14/h1-7,11,15H,8-10,12H2
• InChIKey: BWUQRKPVQCMWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-[2-(2-chlorobenzyl)-4-morpholinyl]-2-oxo-1-(3-pyridinyl)ethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.368277
• LogD (pH = 7.4): 2.3716273
• Log P: 2.3716702
• 摩尔折射率: 90.6315 cm^3
• 极化性: 35.029453 Å^3
• 极化表面积: 59.5 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: 0
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4