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

• ChemBase编号: 664770
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCCc1ccco1
• InChI: InChI=1S/C20H17N3O4/c24-20(22-9-7-15-4-2-10-25-15)19-12-17(27-23-19)13-26-16-5-6-18-14(11-16)3-1-8-21-18/h1-6,8,10-12H,7,9,13H2,(H,22,24)
• InChIKey: IXFAZUYGKYYTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2347171
• LogD (pH = 7.4): 2.286384
• Log P: 2.287095
• 摩尔折射率: 97.8466 cm^3
• 极化性: 38.01995 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.06
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7