2-(3-chlorophenyl)-2-hydroxy-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 704641
• 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)C(c1cc(Cl)ccc1)O
• Canonical SMILES: O=C(C(c1cccc(c1)Cl)O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H19ClN4O3/c18-13-3-1-2-12(8-13)16(23)17(24)19-10-14-9-15(21-11-20-14)22-4-6-25-7-5-22/h1-3,8-9,11,16,23H,4-7,10H2,(H,19,24)
• InChIKey: KPRDNXLNONVWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-2-hydroxy-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-2-hydroxy-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-(3-chlorophenyl)-2-hydroxy-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.882537
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2580694
• LogD (pH = 7.4): 1.2827123
• Log P: 1.2830493
• 摩尔折射率: 94.7988 cm^3
• 极化性: 35.87782 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.45
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5