7-chloro-4-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]quinolin-2-amine

• ChemBase编号: 729098
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: n1c(onc1C)C(Nc1nc2c(c(c1)C)ccc(c2)Cl)CC
• Canonical SMILES: CCC(c1onc(n1)C)Nc1cc(C)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C16H17ClN4O/c1-4-13(16-18-10(3)21-22-16)19-15-7-9(2)12-6-5-11(17)8-14(12)20-15/h5-8,13H,4H2,1-3H3,(H,19,20)
• InChIKey: AXXSUQUKNNMRMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]quinolin-2-amine
• IUPAC传统名: 7-chloro-4-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]quinolin-2-amine
• 别名: 7-chloro-4-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]quinolin-2-amine

理论计算性质

JChem

• Acid pKa: 16.894775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1403327
• LogD (pH = 7.4): 4.6057534
• Log P: 4.616767
• 摩尔折射率: 88.5306 cm^3
• 极化性: 33.68949 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.68
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4