8-chloro-2-({[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}methyl)quinolin-4-ol

• ChemBase编号: 826269
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: n1c(onc1CN(Cc1nc2c(c(c1)O)cccc2Cl)CC)C1CC1
• Canonical SMILES: CCN(Cc1noc(n1)C1CC1)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H19ClN4O2/c1-2-23(10-16-21-18(25-22-16)11-6-7-11)9-12-8-15(24)13-4-3-5-14(19)17(13)20-12/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,20,24)
• InChIKey: OTCWZHJRJIGGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-({[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}methyl)quinolin-4-ol
• IUPAC传统名: 8-chloro-2-({[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino}methyl)quinolin-4-ol
• 别名: 8-chloro-2-{[[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.900401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.757616
• LogD (pH = 7.4): 3.791068
• Log P: 3.7928894
• 摩尔折射率: 96.1134 cm^3
• 极化性: 37.74594 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.31
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6