2-(3,4-dichlorophenyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)morpholine

• ChemBase编号: 752350
• 分子式: C17H19Cl2N3O
• 平均质量: 352.25826
• 单一同位素质量: 351.0905176
• SMILES: c1(nc(nc(c1)CC)C)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCc1nc(C)nc(c1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H19Cl2N3O/c1-3-13-9-17(21-11(2)20-13)22-6-7-23-16(10-22)12-4-5-14(18)15(19)8-12/h4-5,8-9,16H,3,6-7,10H2,1-2H3
• InChIKey: ADAQLOYCCXSBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5726109
• LogD (pH = 7.4): 4.7584047
• Log P: 4.855536
• 摩尔折射率: 94.2741 cm^3
• 极化性: 35.752403 Å^3
• 极化表面积: 38.25 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: 3.93
• LOG S: -5.12
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3