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

• ChemBase编号: 439798
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(noc1CN(Cc1nc2c(O)cccc2cc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H17N5O2/c1-24(11-15-6-5-13-3-2-4-16(25)18(13)21-15)12-17-22-19(23-26-17)14-7-9-20-10-8-14/h2-10,25H,11-12H2,1H3
• InChIKey: PXRTWOFYHKSNRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.315312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2059474
• LogD (pH = 7.4): 2.75349
• Log P: 2.7732925
• 摩尔折射率: 107.7906 cm^3
• 极化性: 38.688946 Å^3
• 极化表面积: 88.17 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: 2.74
• LOG S: -2.48
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 5