{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 463127
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN(Cc1nocc1)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(Cc1ccon1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClN3O2/c1-26(14-19-9-10-28-25-19)13-17-11-16-5-8-20(27-2)12-21(16)24-22(17)15-3-6-18(23)7-4-15/h3-12H,13-14H2,1-2H3
• InChIKey: IHEBABMLGCQFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[2-(4-chlorophenyl)-7-methoxy-3-quinolinyl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

Provided by Chembridge

• LOG S: -4.66
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 4.21

JChem

• 摩尔折射率: 110.0866 cm^3
• 极化性: 44.916042 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0812747
• LogD (pH = 7.4): 4.533333
• Log P: 4.7222366