{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine

• ChemBase编号: 858215
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1nc(oc1C)c1cccc(c1)F)C
• InChI: InChI=1S/C23H22FN3O2/c1-15-20(26-23(29-15)16-6-4-7-18(24)12-16)14-27(2)13-17-9-10-21(28-3)22-19(17)8-5-11-25-22/h4-12H,13-14H2,1-3H3
• InChIKey: RMHGCKCMXFQXLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: 1-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(8-methoxy-5-quinolinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8534899
• LogD (pH = 7.4): 3.5572538
• Log P: 4.0294957
• 摩尔折射率: 120.2527 cm^3
• 极化性: 43.780205 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.94
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5