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

• ChemBase编号: 375999
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cncc(c1)Cl)CCn1cccn1
• InChI: InChI=1S/C17H18ClN5O3/c1-2-22(6-7-23-5-3-4-20-23)17(24)16-9-15(26-21-16)12-25-14-8-13(18)10-19-11-14/h3-5,8-11H,2,6-7,12H2,1H3
• InChIKey: ADPUVIMLBACERI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4800705
• LogD (pH = 7.4): 1.4811839
• Log P: 1.4811981
• 摩尔折射率: 107.342 cm^3
• 极化性: 36.138515 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.46
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7