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

• ChemBase编号: 412345
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: n1c(oc(c1COc1c2nc(N3CCCCC3)ccc2ccc1)C)c1occc1
• Canonical SMILES: Cc1oc(nc1COc1cccc2c1nc(cc2)N1CCCCC1)c1ccco1
• InChI: InChI=1S/C23H23N3O3/c1-16-18(24-23(29-16)20-9-6-14-27-20)15-28-19-8-5-7-17-10-11-21(25-22(17)19)26-12-3-2-4-13-26/h5-11,14H,2-4,12-13,15H2,1H3
• InChIKey: LFYVFDWDGDCZJX-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}-2-(piperidin-1-yl)quinoline
• IUPAC传统名: 8-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-(piperidin-1-yl)quinoline
• 别名: 8-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-piperidin-1-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5448627
• LogD (pH = 7.4): 4.5583367
• Log P: 4.5585113
• 摩尔折射率: 120.7686 cm^3
• 极化性: 43.57181 Å^3
• 极化表面积: 64.53 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.67
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 5