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

• ChemBase编号: 429422
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: n1c(noc1C(C)C)CN(Cc1nc2c(Cl)cccc2cc1)C
• Canonical SMILES: CN(Cc1noc(n1)C(C)C)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H19ClN4O/c1-11(2)17-20-15(21-23-17)10-22(3)9-13-8-7-12-5-4-6-14(18)16(12)19-13/h4-8,11H,9-10H2,1-3H3
• InChIKey: QGWHUPCNZCNCMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-chloroquinolin-2-yl)methyl](methyl){[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(8-chloroquinolin-2-yl)methyl][(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• 别名: 1-(8-chloro-2-quinolinyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.134075
• LogD (pH = 7.4): 4.1921964
• Log P: 4.1929903
• 摩尔折射率: 91.1861 cm^3
• 极化性: 36.020443 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.02
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5