N-[(8-methoxyquinolin-5-yl)methyl]-N,5-dimethyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 634446
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(oc(nn1)C)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1nnc(o1)C)C
• InChI: InChI=1S/C15H16N4O2/c1-10-17-18-15(21-10)19(2)9-11-6-7-13(20-3)14-12(11)5-4-8-16-14/h4-8H,9H2,1-3H3
• InChIKey: FAQZBJLTHPADDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,5-dimethyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,5-dimethyl-1,3,4-oxadiazol-2-amine
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,5-dimethyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5940648
• LogD (pH = 7.4): 1.5944952
• Log P: 1.5945007
• 摩尔折射率: 80.3233 cm^3
• 极化性: 30.744047 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.91
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4