{2-[4-(2,5-dimethylbenzoyl)morpholin-2-yl]ethyl}dimethylamine

• ChemBase编号: 654472
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(N1CC(OCC1)CCN(C)C)c1c(ccc(c1)C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1cc(C)ccc1C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-5-6-14(2)16(11-13)17(20)19-9-10-21-15(12-19)7-8-18(3)4/h5-6,11,15H,7-10,12H2,1-4H3
• InChIKey: QSIPGTSNCJWNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(2,5-dimethylbenzoyl)morpholin-2-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[4-(2,5-dimethylbenzoyl)morpholin-2-yl]ethyl}dimethylamine
• 别名: 2-[4-(2,5-dimethylbenzoyl)-2-morpholinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0438395
• LogD (pH = 7.4): 0.4832206
• Log P: 2.217952
• 摩尔折射率: 86.6414 cm^3
• 极化性: 32.910263 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3