2-(dimethylamino)-2-(3-methylphenyl)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 589680
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N1CCOCC1
• Canonical SMILES: CN(C(C(=O)N1CCOCC1)c1cccc(c1)C)C
• InChI: InChI=1S/C15H22N2O2/c1-12-5-4-6-13(11-12)14(16(2)3)15(18)17-7-9-19-10-8-17/h4-6,11,14H,7-10H2,1-3H3
• InChIKey: FQGOCJLMZVXALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-(morpholin-4-yl)ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-(4-morpholinyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35241964
• LogD (pH = 7.4): 1.2402426
• Log P: 1.5399126
• 摩尔折射率: 76.1619 cm^3
• 极化性: 29.51736 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.97
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3