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

• ChemBase编号: 825772
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: c1(nc2c(cc1CN(Cc1nocc1)C)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(Cl)ccc2cc1CN(Cc1nocc1)C
• InChI: InChI=1S/C22H20ClN3O2/c1-26(14-18-9-10-28-25-18)13-16-11-15-7-8-17(23)12-20(15)24-22(16)19-5-3-4-6-21(19)27-2/h3-12H,13-14H2,1-2H3
• InChIKey: JXSPSEJWBKYCGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1347008
• LogD (pH = 7.4): 4.5519614
• Log P: 4.7222366
• 摩尔折射率: 110.0866 cm^3
• 极化性: 44.923798 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: 3.81
• LOG S: -4.32
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6