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

• ChemBase编号: 850640
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1cncc(c1)Cl)Cc1cccnc1
• InChI: InChI=1S/C18H17ClN4O3/c1-12(5-13-3-2-4-20-8-13)22-18(24)17-7-16(26-23-17)11-25-15-6-14(19)9-21-10-15/h2-4,6-10,12H,5,11H2,1H3,(H,22,24)
• InChIKey: HQEXTXCCLNWKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[1-methyl-2-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.301163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.791627
• LogD (pH = 7.4): 1.8818527
• Log P: 1.88317
• 摩尔折射率: 96.3338 cm^3
• 极化性: 36.546196 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.36
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7