{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 463893
• 分子式: C22H20FN3O
• 平均质量: 361.4121032
• 单一同位素质量: 361.1590405
• SMILES: n1c(c(cc2c1ccc(c2)C)CN(Cc1oncc1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1c1ccc(cc1)F)Cc1ccno1
• InChI: InChI=1S/C22H20FN3O/c1-15-3-8-21-17(11-15)12-18(13-26(2)14-20-9-10-24-27-20)22(25-21)16-4-6-19(23)7-5-16/h3-12H,13-14H2,1-2H3
• InChIKey: FKPDEVDENVCAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: 1-[2-(4-fluorophenyl)-6-methyl-3-quinolinyl]-N-(5-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4382122
• LogD (pH = 7.4): 4.181296
• Log P: 4.770516
• 摩尔折射率: 104.4759 cm^3
• 极化性: 41.961 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.05
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5