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

• ChemBase编号: 708056
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(nc(cc(n1)C)C)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H20ClN3O/c1-12-9-13(2)20-17(19-12)11-21-7-8-22-16(10-21)14-3-5-15(18)6-4-14/h3-6,9,16H,7-8,10-11H2,1-2H3
• InChIKey: DRNVGBAVWVJFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)methyl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)methyl]morpholine
• 别名: 2-(4-chlorophenyl)-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): 2.8167677
• LogD (pH = 7.4): 2.9034648
• Log P: 2.90469
• 摩尔折射率: 88.1208 cm^3
• 极化性: 34.2121 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: 3.43
• LOG S: -3.44
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3