2-(dimethylamino)-1-(2,2-dimethylmorpholin-4-yl)-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 782670
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(N1CC(OCC1)(C)C)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCOC(C1)(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-6-8-14(9-7-13)15(18(4)5)16(20)19-10-11-21-17(2,3)12-19/h6-9,15H,10-12H2,1-5H3
• InChIKey: NPLLEISIRJTWIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32609445
• LogD (pH = 7.4): 1.9276426
• Log P: 2.2370644
• 摩尔折射率: 85.2189 cm^3
• 极化性: 33.202717 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.06
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3