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

• ChemBase编号: 662382
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(nccc2)c(cc1)OC)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C25H27N3O3/c1-5-30-22-11-7-6-9-20(22)25-27-21(17(2)31-25)16-28(3)15-18-12-13-23(29-4)24-19(18)10-8-14-26-24/h6-14H,5,15-16H2,1-4H3
• InChIKey: QILWJSLMPKCZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: 1-[2-(2-ethoxyphenyl)-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): 1.9211836
• LogD (pH = 7.4): 3.621527
• Log P: 4.085931
• 摩尔折射率: 131.2481 cm^3
• 极化性: 48.5214 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.93
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5