2-amino-N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 503308
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1cc(no1)c1c(Cl)cccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCc1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C17H18ClN5O2/c1-9-15(10(2)22-21-9)16(19)17(24)20-8-11-7-14(23-25-11)12-5-3-4-6-13(12)18/h3-7,16H,8,19H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: XROANLWIANANMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-amino-N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• 别名: 2-amino-N-{[3-(2-chlorophenyl)isoxazol-5-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.202636
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.37355447
• LogD (pH = 7.4): 1.194137
• Log P: 1.4869428
• 摩尔折射率: 96.0099 cm^3
• 极化性: 37.332676 Å^3
• 极化表面积: 109.83 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: 3
• Log P: 0.8
• LOG S: -2.51
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 5