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

• ChemBase编号: 578045
• 分子式: C18H16ClN3O4
• 平均质量: 373.79034
• 单一同位素质量: 373.08293369
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C18H16ClN3O4/c19-13-6-14(9-20-8-13)25-11-15-7-16(22-26-15)18(24)21-17(10-23)12-4-2-1-3-5-12/h1-9,17,23H,10-11H2,(H,21,24)/t17-/m1/s1
• InChIKey: TXIFGSRIGTVDBF-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.251841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7642763
• LogD (pH = 7.4): 1.7652533
• Log P: 1.7652713
• 摩尔折射率: 95.2794 cm^3
• 极化性: 36.2364 Å^3
• 极化表面积: 97.48 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: 2
• Log P: 1.88
• LOG S: -3.53
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7