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

• ChemBase编号: 716406
• 分子式: C15H16ClN3O4
• 平均质量: 337.75824
• 单一同位素质量: 337.08293369
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C15H16ClN3O4/c16-10-4-12(7-17-6-10)22-9-13-5-14(19-23-13)15(20)18-8-11-2-1-3-21-11/h4-7,11H,1-3,8-9H2,(H,18,20)/t11-/m0/s1
• InChIKey: FVMPNRJHCJVIAX-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.149667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0887271
• LogD (pH = 7.4): 1.0897027
• Log P: 1.0897222
• 摩尔折射率: 82.959 cm^3
• 极化性: 31.585157 Å^3
• 极化表面积: 86.48 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: 0.32
• LOG S: -3.25
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6