[(8-chloroquinolin-2-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 536380
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: n1c(noc1CN(Cc1nc2c(Cl)cccc2cc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H16ClN5O/c1-25(11-15-8-7-13-4-2-6-16(20)18(13)22-15)12-17-23-19(24-26-17)14-5-3-9-21-10-14/h2-10H,11-12H2,1H3
• InChIKey: OYTGURMESBVXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-chloroquinolin-2-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(8-chloroquinolin-2-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(8-chloroquinolin-2-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0858161
• LogD (pH = 7.4): 3.604175
• Log P: 3.6169312
• 摩尔折射率: 110.6145 cm^3
• 极化性: 39.96487 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.96
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5