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

• ChemBase编号: 594012
• 分子式: C15H14ClN5O3
• 平均质量: 347.75636
• 单一同位素质量: 347.07851701
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C15H14ClN5O3/c1-21(8-11-2-3-18-19-11)15(22)14-5-13(24-20-14)9-23-12-4-10(16)6-17-7-12/h2-7H,8-9H2,1H3,(H,18,19)
• InChIKey: BEKMRASWSKDKNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0038849
• LogD (pH = 7.4): 1.0049249
• Log P: 1.0049382
• 摩尔折射率: 87.3788 cm^3
• 极化性: 32.48783 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.83
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6