6-ethyl-N,4-dimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]quinolin-2-amine

• ChemBase编号: 362087
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(noc1C)CCN(c1nc2c(c(c1)C)cc(cc2)CC)C
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C18H22N4O/c1-5-14-6-7-16-15(11-14)12(2)10-18(20-16)22(4)9-8-17-19-13(3)23-21-17/h6-7,10-11H,5,8-9H2,1-4H3
• InChIKey: ODHHZXGLNGWHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,4-dimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]quinolin-2-amine
• IUPAC传统名: 6-ethyl-N,4-dimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]quinolin-2-amine
• 别名: 6-ethyl-N,4-dimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]quinolin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5947046
• LogD (pH = 7.4): 4.7046337
• Log P: 4.791492
• 摩尔折射率: 93.2843 cm^3
• 极化性: 35.356388 Å^3
• 极化表面积: 55.05 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: 3.76
• LOG S: -4.67
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5