{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 721818
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(Cc1oncc1)C)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c2c1cc(CN(Cc1ccno1)C)c(n2)c1cccc(c1)C)OC
• InChI: InChI=1S/C24H25N3O3/c1-16-6-5-7-17(12-16)23-18(14-27(2)15-19-10-11-25-30-19)13-20-21(28-3)8-9-22(29-4)24(20)26-23/h5-13H,14-15H2,1-4H3
• InChIKey: LBVWDRBRIPANLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: 1-[5,8-dimethoxy-2-(3-methylphenyl)-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): 2.0218024
• LogD (pH = 7.4): 3.7557704
• Log P: 4.3124714
• 摩尔折射率: 117.1859 cm^3
• 极化性: 47.365246 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: 4.05
• LOG S: -4.59
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7