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

• ChemBase编号: 657187
• 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)c1ncccc1
• Canonical SMILES: CN(Cc1ccc2c(n1)c(Cl)ccc2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H16ClN5O/c1-25(11-14-9-8-13-5-4-6-15(20)18(13)22-14)12-17-23-19(24-26-17)16-7-2-3-10-21-16/h2-10H,11-12H2,1H3
• InChIKey: FQXVUKSFMPPABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-chloroquinolin-2-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(8-chloroquinolin-2-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(8-chloro-2-quinolinyl)-N-methyl-N-{[3-(2-pyridinyl)-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): 3.4857523
• LogD (pH = 7.4): 3.9916503
• Log P: 4.004044
• 摩尔折射率: 110.2425 cm^3
• 极化性: 39.973083 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: 2.97
• LOG S: -3.4
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5