5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(pyridin-4-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 415995
• 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(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O3/c1-2-16(12-3-5-20-6-4-12)22-18(24)17-8-15(26-23-17)11-25-14-7-13(19)9-21-10-14/h3-10,16H,2,11H2,1H3,(H,22,24)
• InChIKey: UEHMYEJYUFXYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(pyridin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(pyridin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[1-(4-pyridinyl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.246297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0078354
• LogD (pH = 7.4): 2.1154177
• Log P: 2.1170313
• 摩尔折射率: 96.1028 cm^3
• 极化性: 36.54372 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: 2.4
• LOG S: -4.34
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6