N-(2,3-dihydroxypropyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 441991
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1coc(n1)COc1cccc2c1nccc2)O
• InChI: InChI=1S/C17H17N3O5/c21-8-12(22)7-19-17(23)13-9-25-15(20-13)10-24-14-5-1-3-11-4-2-6-18-16(11)14/h1-6,9,12,21-22H,7-8,10H2,(H,19,23)
• InChIKey: DABFWCKFEDQXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.176883
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.14843483
• LogD (pH = 7.4): -0.1475282
• Log P: -0.14751011
• 摩尔折射率: 86.9494 cm^3
• 极化性: 34.679585 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: -1.35
• LOG S: -1.86
• 极化表面积: 117.71 Å^2
• 可自由旋转的化学键: 7