N-[2-(furan-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 701194
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCCc1ccco1
• InChI: InChI=1S/C20H17N3O4/c24-20(22-10-8-15-6-3-11-25-15)17-12-16(27-23-17)13-26-18-7-1-4-14-5-2-9-21-19(14)18/h1-7,9,11-12H,8,10,13H2,(H,22,24)
• InChIKey: KPNIOIOFJLNHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.286163
• LogD (pH = 7.4): 2.287077
• Log P: 2.287095
• 摩尔折射率: 97.8466 cm^3
• 极化性: 38.02636 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: -5.08
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7