{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 643513
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN(Cc1oncc1)C)c1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(Cc1ccno1)C)c1cccc(c1)C
• InChI: InChI=1S/C23H23N3O2/c1-16-5-4-6-18(11-16)23-19(14-26(2)15-21-9-10-24-28-21)12-17-7-8-20(27-3)13-22(17)25-23/h4-13H,14-15H2,1-3H3
• InChIKey: VLQIRDYEGJGTPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: (5-isoxazolylmethyl){[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1323931
• LogD (pH = 7.4): 3.8766692
• Log P: 4.470143
• 摩尔折射率: 110.7227 cm^3
• 极化性: 44.876503 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.42
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6