8-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}quinoline-2-carboxamide

• ChemBase编号: 388229
• 分子式: C19H15N3O4
• 平均质量: 349.3401
• 单一同位素质量: 349.10625598
• SMILES: n1c(oc(c1COc1c2nc(C(=O)N)ccc2ccc1)C)c1occc1
• Canonical SMILES: Cc1oc(nc1COc1cccc2c1nc(cc2)C(=O)N)c1ccco1
• InChI: InChI=1S/C19H15N3O4/c1-11-14(22-19(26-11)16-6-3-9-24-16)10-25-15-5-2-4-12-7-8-13(18(20)23)21-17(12)15/h2-9H,10H2,1H3,(H2,20,23)
• InChIKey: NVXDXSSJACBFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}quinoline-2-carboxamide
• IUPAC传统名: 8-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}quinoline-2-carboxamide
• 别名: 8-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methoxy}quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.723272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.242134
• LogD (pH = 7.4): 2.2421343
• Log P: 2.2421343
• 摩尔折射率: 102.5909 cm^3
• 极化性: 36.7974 Å^3
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.56
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 5