2-(3,4-dichlorophenyl)-4-(2,5-dimethylpyrimidin-4-yl)morpholine

• ChemBase编号: 353521
• 分子式: C16H17Cl2N3O
• 平均质量: 338.23168
• 单一同位素质量: 337.07486754
• SMILES: c1(N2CC(c3cc(c(cc3)Cl)Cl)OCC2)nc(ncc1C)C
• Canonical SMILES: Cc1ncc(c(n1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C16H17Cl2N3O/c1-10-8-19-11(2)20-16(10)21-5-6-22-15(9-21)12-3-4-13(17)14(18)7-12/h3-4,7-8,15H,5-6,9H2,1-2H3
• InChIKey: PCBCAYFWKHWYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(2,5-dimethylpyrimidin-4-yl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(2,5-dimethylpyrimidin-4-yl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-(2,5-dimethylpyrimidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8520644
• LogD (pH = 7.4): 4.4858737
• Log P: 4.505645
• 摩尔折射率: 90.0969 cm^3
• 极化性: 33.92055 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.57
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2