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

• ChemBase编号: 737230
• 分子式: C18H14N4O4
• 平均质量: 350.32816
• 单一同位素质量: 350.10150495
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCc1nocc1
• InChI: InChI=1S/C18H14N4O4/c23-18(20-9-13-6-8-26-22-13)14-10-25-16(21-14)11-24-15-5-1-3-12-4-2-7-19-17(12)15/h1-8,10H,9,11H2,(H,20,23)
• InChIKey: CHZICHWNLKWGFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.962319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3424923
• LogD (pH = 7.4): 1.3433951
• Log P: 1.3434173
• 摩尔折射率: 90.227 cm^3
• 极化性: 35.32292 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.89
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6