1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-(diethylamino)ethan-1-one

• ChemBase编号: 837997
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: N1(C(=O)CN(CC)CC)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: CCN(CC(=O)N1CCOC(C1)Cc1ccccc1Cl)CC
• InChI: InChI=1S/C17H25ClN2O2/c1-3-19(4-2)13-17(21)20-9-10-22-15(12-20)11-14-7-5-6-8-16(14)18/h5-8,15H,3-4,9-13H2,1-2H3
• InChIKey: WXOSNESQPUNWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-(diethylamino)ethan-1-one
• IUPAC传统名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-(diethylamino)ethanone
• 别名: 2-[2-(2-chlorobenzyl)-4-morpholinyl]-N,N-diethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.030455757
• LogD (pH = 7.4): 1.7381195
• Log P: 2.4806237
• 摩尔折射率: 90.1026 cm^3
• 极化性: 35.149532 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -1.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3