6-methoxy-3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)quinolin-2-ol

• ChemBase编号: 447003
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1c(noc1C)CN(Cc1c(nc2c(c1)cc(cc2)OC)O)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN(Cc1noc(n1)C)C
• InChI: InChI=1S/C16H18N4O3/c1-10-17-15(19-23-10)9-20(2)8-12-6-11-7-13(22-3)4-5-14(11)18-16(12)21/h4-7H,8-9H2,1-3H3,(H,18,21)
• InChIKey: OWOQKOOXHVSHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)quinolin-2-ol
• IUPAC传统名: 6-methoxy-3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)quinolin-2-ol
• 别名: 6-methoxy-3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)quinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.8864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.874432
• LogD (pH = 7.4): 2.4205859
• Log P: 2.4349005
• 摩尔折射率: 86.4597 cm^3
• 极化性: 33.574944 Å^3
• 极化表面积: 84.51 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: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.9
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5