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

• ChemBase编号: 647324
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(nccc2)c(cc1)OC)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN(Cc1ccc(c2c1cccn2)OC)C)C
• InChI: InChI=1S/C26H29N3O3/c1-16-17(2)23(30-5)12-10-20(16)26-28-22(18(3)32-26)15-29(4)14-19-9-11-24(31-6)25-21(19)8-7-13-27-25/h7-13H,14-15H2,1-6H3
• InChIKey: QJCHIUJGWRWSJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: 1-[2-(4-methoxy-2,3-dimethylphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5728576
• LogD (pH = 7.4): 4.2787375
• Log P: 4.755965
• 摩尔折射率: 136.5819 cm^3
• 极化性: 50.20191 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.26
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5