2-(3,4-dichlorophenyl)-4-(5,6-dimethylpyrimidin-4-yl)morpholine

• ChemBase编号: 735741
• 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)c(c(ncn1)C)C
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C16H17Cl2N3O/c1-10-11(2)19-9-20-16(10)21-5-6-22-15(8-21)12-3-4-13(17)14(18)7-12/h3-4,7,9,15H,5-6,8H2,1-2H3
• InChIKey: BUZVEETVRBKKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(5,6-dimethylpyrimidin-4-yl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(5,6-dimethylpyrimidin-4-yl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-(5,6-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): 3.725013
• LogD (pH = 7.4): 4.160972
• Log P: 4.1708574
• 摩尔折射率: 90.064 cm^3
• 极化性: 33.919426 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: 3.58
• LOG S: -4.72
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2