4-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 702037
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-19(2)16(21)7-8-17(22)20-9-10-23-14(12-20)11-13-5-3-4-6-15(13)18/h3-6,14H,7-12H2,1-2H3
• InChIKey: HLWUTADSWZKASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[2-(2-chlorobenzyl)-4-morpholinyl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3407816
• LogD (pH = 7.4): 1.3407817
• Log P: 1.3407817
• 摩尔折射率: 89.6853 cm^3
• 极化性: 34.864704 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.09
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5