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

• ChemBase编号: 742783
• 分子式: C23H22ClN3O3
• 平均质量: 423.89208
• 单一同位素质量: 423.13496926
• SMILES: c1(nc2c(cc1CN(Cc1nocc1)C)ccc(c2)Cl)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2cc(Cl)ccc2cc1CN(Cc1nocc1)C)OC
• InChI: InChI=1S/C23H22ClN3O3/c1-27(14-18-8-9-30-26-18)13-16-10-15-4-5-17(24)11-21(15)25-23(16)20-12-19(28-2)6-7-22(20)29-3/h4-12H,13-14H2,1-3H3
• InChIKey: WVHGQSRBTTWRFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9803224
• LogD (pH = 7.4): 4.3953967
• Log P: 4.5645657
• 摩尔折射率: 116.5498 cm^3
• 极化性: 47.423275 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: 3.62
• LOG S: -4.37
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7