3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6-methoxyquinolin-2-ol

• ChemBase编号: 388365
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(onc1C)C)CN(Cc1c(nc2c(c1)cc(cc2)OC)O)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H21N3O3/c1-11-16(12(2)24-20-11)10-21(3)9-14-7-13-8-15(23-4)5-6-17(13)19-18(14)22/h5-8H,9-10H2,1-4H3,(H,19,22)
• InChIKey: NLVJWZLPQLBVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6-methoxyquinolin-2-ol
• IUPAC传统名: 3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6-methoxyquinolin-2-ol
• 别名: 3-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}-6-methoxyquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.886552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28161535
• LogD (pH = 7.4): 2.0266938
• Log P: 2.6254683
• 摩尔折射率: 93.0754 cm^3
• 极化性: 36.206776 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.67
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5