5-(4-chloro-2-methoxyphenoxymethyl)-N-(2,3-dihydroxypropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 437758
• 分子式: C15H17ClN2O6
• 平均质量: 356.75828
• 单一同位素质量: 356.07751395
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1noc(c1)COc1ccc(cc1OC)Cl)O
• InChI: InChI=1S/C15H17ClN2O6/c1-22-14-4-9(16)2-3-13(14)23-8-11-5-12(18-24-11)15(21)17-6-10(20)7-19/h2-5,10,19-20H,6-8H2,1H3,(H,17,21)
• InChIKey: CSIYHLBGFGJQHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(2,3-dihydroxypropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-(2,3-dihydroxypropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-(2,3-dihydroxypropyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.142497
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.41069725
• LogD (pH = 7.4): 0.41069037
• Log P: 0.41069734
• 摩尔折射率: 85.5792 cm^3
• 极化性: 32.638836 Å^3
• 极化表面积: 114.05 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: 3
• Log P: -0.08
• LOG S: -3.04
• 极化表面积: 114.05 Å^2
• 可自由旋转的化学键: 8