2-(4-chloro-2-methylphenoxy)-1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 602645
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)COc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C17H25ClN2O3/c1-13-10-14(18)4-5-16(13)23-12-17(21)20-8-9-22-15(11-20)6-7-19(2)3/h4-5,10,15H,6-9,11-12H2,1-3H3
• InChIKey: LMKZWJALBAAJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}ethanone
• 别名: (2-{4-[(4-chloro-2-methylphenoxy)acetyl]-2-morpholinyl}ethyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 16.54105
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2904868
• LogD (pH = 7.4): 0.23657298
• Log P: 1.9713043
• 摩尔折射率: 91.6966 cm^3
• 极化性: 35.762115 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -1.66
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5