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

• ChemBase编号: 670608
• 分子式: C23H22ClN3O2
• 平均质量: 407.89268
• 单一同位素质量: 407.14005464
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1nc(oc1C)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H22ClN3O2/c1-15-20(26-23(29-15)16-6-9-18(24)10-7-16)14-27(2)13-17-8-11-21(28-3)22-19(17)5-4-12-25-22/h4-12H,13-14H2,1-3H3
• InChIKey: WIYVNANQHTWLCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: 1-[2-(4-chlorophenyl)-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): 2.311366
• LogD (pH = 7.4): 4.0161667
• Log P: 4.4908385
• 摩尔折射率: 124.8411 cm^3
• 极化性: 46.004303 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: 4.65
• LOG S: -4.34
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5