2-(2-chlorophenoxy)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 621941
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)COc1c(Cl)cccc1
• Canonical SMILES: O=C(COc1ccccc1Cl)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H19ClN4O3/c18-14-3-1-2-4-15(14)25-11-17(23)19-10-13-9-16(21-12-20-13)22-5-7-24-8-6-22/h1-4,9,12H,5-8,10-11H2,(H,19,23)
• InChIKey: OCXBHMXIIXOVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2-chlorophenoxy)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-(2-chlorophenoxy)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.183752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.655791
• LogD (pH = 7.4): 1.6804414
• Log P: 1.6807716
• 摩尔折射率: 94.7008 cm^3
• 极化性: 35.9587 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.54
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6