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

• ChemBase编号: 679281
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(nccc2)c(cc1)OC)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1oc(c(n1)CN(Cc1ccc(c2c1cccn2)OC)C)C
• InChI: InChI=1S/C25H27N3O4/c1-16-21(27-25(32-16)20-10-9-18(29-3)13-23(20)31-5)15-28(2)14-17-8-11-22(30-4)24-19(17)7-6-12-26-24/h6-13H,14-15H2,1-5H3
• InChIKey: YJDAWQWBHIEMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: {[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: 1-[2-(2,4-dimethoxyphenyl)-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): 1.4035254
• LogD (pH = 7.4): 3.104843
• Log P: 3.5714514
• 摩尔折射率: 132.9627 cm^3
• 极化性: 49.172676 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.24
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5