{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 691430
• 分子式: C23H22ClN3O3
• 平均质量: 423.89208
• 单一同位素质量: 423.13496926
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN(Cc1oncc1)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc2cc(CN(Cc3ccno3)C)c(nc2cc1OC)c1cccc(c1)Cl
• InChI: InChI=1S/C23H22ClN3O3/c1-27(14-19-7-8-25-30-19)13-17-9-16-11-21(28-2)22(29-3)12-20(16)26-23(17)15-5-4-6-18(24)10-15/h4-12H,13-14H2,1-3H3
• InChIKey: BEOMIKSQIWFFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: 1-[2-(3-chlorophenyl)-6,7-dimethoxy-3-quinolinyl]-N-(5-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.050121
• LogD (pH = 7.4): 3.7970655
• Log P: 4.403095
• 摩尔折射率: 116.9495 cm^3
• 极化性: 47.41483 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: 4.2
• LOG S: -4.87
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7