2-(4-chlorophenyl)-4-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}morpholine

• ChemBase编号: 518875
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(ncc(CN2CC(c3ccc(cc3)Cl)OCC2)cn1)N1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H23ClN4O2/c20-17-3-1-16(2-4-17)18-14-23(5-10-26-18)13-15-11-21-19(22-12-15)24-6-8-25-9-7-24/h1-4,11-12,18H,5-10,13-14H2
• InChIKey: CUOOYQIRFHKFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}morpholine
• 别名: 2-(4-chlorophenyl)-4-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9395213
• LogD (pH = 7.4): 2.70186
• Log P: 2.7292461
• 摩尔折射率: 102.8762 cm^3
• 极化性: 39.170036 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.7
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4