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

• ChemBase编号: 405258
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(oc(c1CN(Cc1c2c(nccc2)c(cc1)OC)C)C)c1occc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1nc(oc1C)c1ccco1)C
• InChI: InChI=1S/C21H21N3O3/c1-14-17(23-21(27-14)19-7-5-11-26-19)13-24(2)12-15-8-9-18(25-3)20-16(15)6-4-10-22-20/h4-11H,12-13H2,1-3H3
• InChIKey: HQYPRDKTUVEBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: 1-[2-(2-furyl)-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): 0.81989926
• LogD (pH = 7.4): 2.5082273
• Log P: 2.9470406
• 摩尔折射率: 112.4272 cm^3
• 极化性: 41.01332 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: 3.31
• LOG S: -2.58
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 5