{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine

• ChemBase编号: 833908
• 分子式: C24H22ClN3O4
• 平均质量: 451.90218
• 单一同位素质量: 451.12988388
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(nccc2)c(cc1)OC)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1nc(oc1C)c1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C24H22ClN3O4/c1-14-19(27-24(32-14)17-9-21-22(10-18(17)25)31-13-30-21)12-28(2)11-15-6-7-20(29-3)23-16(15)5-4-8-26-23/h4-10H,11-13H2,1-3H3
• InChIKey: CGIWIVRCOVNHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: 1-[2-(6-chloro-1,3-benzodioxol-5-yl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9464824
• LogD (pH = 7.4): 3.6476972
• Log P: 4.114072
• 摩尔折射率: 130.608 cm^3
• 极化性: 48.466656 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.19
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5