1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-(2-methylphenyl)propan-1-one

• ChemBase编号: 521487
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCc2c(C)cccc2)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)CCc1ccccc1C)C
• InChI: InChI=1S/C18H28N2O2/c1-15-6-4-5-7-16(15)8-9-18(21)20-12-13-22-17(14-20)10-11-19(2)3/h4-7,17H,8-14H2,1-3H3
• InChIKey: RCLDIUHGZASCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-(2-methylphenyl)propan-1-one
• 别名: N,N-dimethyl-2-{4-[3-(2-methylphenyl)propanoyl]-2-morpholinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1325268
• LogD (pH = 7.4): 0.39453322
• Log P: 2.1292646
• 摩尔折射率: 90.2526 cm^3
• 极化性: 35.05011 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: 2.19
• LOG S: -1.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5