[(8-methoxyquinolin-5-yl)methyl](methyl)({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

• ChemBase编号: 723747
• 分子式: C24H22F3N3O2
• 平均质量: 441.4455896
• 单一同位素质量: 441.16641162
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H22F3N3O2/c1-15-20(29-23(32-15)16-6-4-7-18(12-16)24(25,26)27)14-30(2)13-17-9-10-21(31-3)22-19(17)8-5-11-28-22/h4-12H,13-14H2,1-3H3
• InChIKey: RHIUYUAXEJRHHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5864956
• LogD (pH = 7.4): 4.2909007
• Log P: 4.7646422
• 摩尔折射率: 126.01 cm^3
• 极化性: 45.03702 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.11
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5