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

• ChemBase编号: 495122
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C24H25N3O2S/c1-16-21(26-24(29-16)17-7-10-19(30-4)11-8-17)15-27(2)14-18-9-12-22(28-3)23-20(18)6-5-13-25-23/h5-13H,14-15H2,1-4H3
• InChIKey: QRJOAMDLPAMFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxyquinolin-5-yl)methyl](methyl)({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• IUPAC传统名: [(8-methoxyquinolin-5-yl)methyl](methyl)({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• 别名: 1-(8-methoxy-5-quinolinyl)-N-methyl-N-({5-methyl-2-[4-(methylthio)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): 2.3351395
• LogD (pH = 7.4): 4.040059
• Log P: 4.5150113
• 摩尔折射率: 132.7952 cm^3
• 极化性: 49.058388 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: 4.52
• LOG S: -4.35
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5