[(6-chloroquinolin-2-yl)methyl](methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 739300
• 分子式: C15H15ClN4O
• 平均质量: 302.7588
• 单一同位素质量: 302.0934388
• SMILES: n1c(onc1C)CN(Cc1nc2c(cc(cc2)Cl)cc1)C
• Canonical SMILES: CN(Cc1onc(n1)C)Cc1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C15H15ClN4O/c1-10-17-15(21-19-10)9-20(2)8-13-5-3-11-7-12(16)4-6-14(11)18-13/h3-7H,8-9H2,1-2H3
• InChIKey: ZKINRQGHTDMXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloroquinolin-2-yl)methyl](methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: [(6-chloroquinolin-2-yl)methyl](methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-(6-chloroquinolin-2-yl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7576716
• LogD (pH = 7.4): 3.0031304
• Log P: 3.0073586
• 摩尔折射率: 81.9847 cm^3
• 极化性: 32.311733 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.13
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4