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

• ChemBase编号: 784581
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c(oc(c1CN(Cc1c2c(nccc2)c(cc1)OC)C)C)c1oc(cc1)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1nc(oc1C)c1ccc(o1)C)C
• InChI: InChI=1S/C22H23N3O3/c1-14-7-9-20(27-14)22-24-18(15(2)28-22)13-25(3)12-16-8-10-19(26-4)21-17(16)6-5-11-23-21/h5-11H,12-13H2,1-4H3
• InChIKey: UFPVDJFGIUUSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxyquinolin-5-yl)methyl](methyl){[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(8-methoxyquinolin-5-yl)methyl](methyl){[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-(8-methoxy-5-quinolinyl)-N-methyl-N-{[5-methyl-2-(5-methyl-2-furyl)-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): 1.0162098
• LogD (pH = 7.4): 2.7056124
• Log P: 3.146602
• 摩尔折射率: 117.5769 cm^3
• 极化性: 42.7781 Å^3
• 极化表面积: 64.53 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: 6
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.42
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 5