2-(3,4-dichlorophenyl)-4-(5-ethyl-2-methylpyrimidin-4-yl)morpholine

• ChemBase编号: 841864
• 分子式: C17H19Cl2N3O
• 平均质量: 352.25826
• 单一同位素质量: 351.0905176
• SMILES: c1(N2CC(c3cc(c(cc3)Cl)Cl)OCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCOC(C1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C17H19Cl2N3O/c1-3-12-9-20-11(2)21-17(12)22-6-7-23-16(10-22)13-4-5-14(18)15(19)8-13/h4-5,8-9,16H,3,6-7,10H2,1-2H3
• InChIKey: IOCNUROTQIYLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(5-ethyl-2-methylpyrimidin-4-yl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(5-ethyl-2-methylpyrimidin-4-yl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-(5-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): 4.3045774
• LogD (pH = 7.4): 4.907934
• Log P: 4.9258842
• 摩尔折射率: 94.6979 cm^3
• 极化性: 35.753757 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