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

• ChemBase编号: 462564
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C16H15N3O4/c20-8-7-18-16(21)12-9-23-14(19-12)10-22-13-5-1-3-11-4-2-6-17-15(11)13/h1-6,9,20H,7-8,10H2,(H,18,21)
• InChIKey: FLYLNMPPJUDXJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.18828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4819001
• LogD (pH = 7.4): 0.48280692
• Log P: 0.48282483
• 摩尔折射率: 80.9869 cm^3
• 极化性: 32.195816 Å^3
• 极化表面积: 97.48 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: 2
• Log P: -0.72
• LOG S: -2.18
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6