2-(3,4-dichlorophenyl)-4-[6-(morpholin-4-yl)pyrimidin-4-yl]morpholine

• ChemBase编号: 607492
• 分子式: C18H20Cl2N4O2
• 平均质量: 395.283
• 单一同位素质量: 394.09633126
• SMILES: c1(N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(N2CCOCC2)ncn1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H20Cl2N4O2/c19-14-2-1-13(9-15(14)20)16-11-24(5-8-26-16)18-10-17(21-12-22-18)23-3-6-25-7-4-23/h1-2,9-10,12,16H,3-8,11H2
• InChIKey: WSVSTFVCJHXPET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.756686
• LogD (pH = 7.4): 3.9102468
• Log P: 4.010067
• 摩尔折射率: 104.2479 cm^3
• 极化性: 38.895786 Å^3
• 极化表面积: 50.72 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: 2.7
• LOG S: -4.39
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3