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

• ChemBase编号: 632766
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)O
• InChI: InChI=1S/C18H19N3O5/c1-24-10-13(22)9-20-18(23)17-8-15(26-21-17)11-25-14-4-5-16-12(7-14)3-2-6-19-16/h2-8,13,22H,9-11H2,1H3,(H,20,23)
• InChIKey: LJQDTTKOMIVXMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.143763
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7127272
• LogD (pH = 7.4): 0.7643936
• Log P: 0.76510507
• 摩尔折射率: 92.9837 cm^3
• 极化性: 36.581818 Å^3
• 极化表面积: 106.71 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: 2
• Log P: 0.11
• LOG S: -3.21
• 极化表面积: 106.71 Å^2
• 可自由旋转的化学键: 8