N-(1,3-dihydroxypropan-2-yl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 790646
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)CO
• InChI: InChI=1S/C17H17N3O5/c21-8-12(9-22)19-17(23)16-7-14(25-20-16)10-24-13-3-4-15-11(6-13)2-1-5-18-15/h1-7,12,21-22H,8-10H2,(H,19,23)
• InChIKey: DEOKRHQITSJFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[(quinolin-6-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.24745
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.06960071
• LogD (pH = 7.4): 0.121268615
• Log P: 0.12197858
• 摩尔折射率: 88.2325 cm^3
• 极化性: 34.677467 Å^3
• 极化表面积: 117.71 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: 7
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.83
• 极化表面积: 117.71 Å^2
• 可自由旋转的化学键: 7