5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 788428
• 分子式: C16H15ClN4O4
• 平均质量: 362.7677
• 单一同位素质量: 362.07818266
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C16H15ClN4O4/c1-10-3-13(24-19-10)8-21(2)16(22)15-5-14(25-20-15)9-23-12-4-11(17)6-18-7-12/h3-7H,8-9H2,1-2H3
• InChIKey: OOFKORWMKXOUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0341996
• LogD (pH = 7.4): 1.0351864
• Log P: 1.035199
• 摩尔折射率: 90.1246 cm^3
• 极化性: 33.464443 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.14
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6