2-(4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetamide

• ChemBase编号: 768708
• 分子式: C15H20ClN5O3
• 平均质量: 353.804
• 单一同位素质量: 353.12546721
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C(CC(=O)N)COCC1
• Canonical SMILES: NC(=O)CC1COCCN1Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C15H20ClN5O3/c1-9-5-12(19-24-9)14-11(15(16)20(2)18-14)7-21-3-4-23-8-10(21)6-13(17)22/h5,10H,3-4,6-8H2,1-2H3,(H2,17,22)
• InChIKey: JSDVPQKAJQCUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetamide
• IUPAC传统名: 2-(4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}morpholin-3-yl)acetamide
• 别名: 2-(4-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.045563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14434764
• LogD (pH = 7.4): 0.3806895
• Log P: 0.39391077
• 摩尔折射率: 100.6448 cm^3
• 极化性: 35.174076 Å^3
• 极化表面积: 99.41 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: 6
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.12
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 5