2-(3,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)methyl]morpholine

• ChemBase编号: 709261
• 分子式: C17H19Cl2N3O
• 平均质量: 352.25826
• 单一同位素质量: 351.0905176
• SMILES: c1(nc(cc(n1)C)C)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Cc1cc(C)nc(n1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H19Cl2N3O/c1-11-7-12(2)21-17(20-11)10-22-5-6-23-16(9-22)13-3-4-14(18)15(19)8-13/h3-4,7-8,16H,5-6,9-10H2,1-2H3
• InChIKey: GXSSCPXCRZVVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)methyl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)methyl]morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4499571
• LogD (pH = 7.4): 3.4686346
• Log P: 3.468878
• 摩尔折射率: 92.9256 cm^3
• 极化性: 36.13066 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: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.09
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3