{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 430553
• 分子式: C22H21ClN4O
• 平均质量: 392.88134
• 单一同位素质量: 392.14038899
• SMILES: c1(nc2c(cc1CN(Cc1ncc[nH]1)C)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(Cl)ccc2cc1CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C22H21ClN4O/c1-27(14-21-24-9-10-25-21)13-16-11-15-7-8-17(23)12-19(15)26-22(16)18-5-3-4-6-20(18)28-2/h3-12H,13-14H2,1-2H3,(H,24,25)
• InChIKey: FOZPVCWDJKKVCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7605302
• LogD (pH = 7.4): 4.052289
• Log P: 4.230916
• 摩尔折射率: 111.4486 cm^3
• 极化性: 45.78417 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6