[(8-chloroquinolin-2-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 702956
• 分子式: C16H16ClN3O
• 平均质量: 301.77074
• 单一同位素质量: 301.09818983
• SMILES: n1c2c(Cl)cccc2ccc1CN(C(c1nocc1)C)C
• Canonical SMILES: CC(c1ccon1)N(Cc1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C16H16ClN3O/c1-11(15-8-9-21-19-15)20(2)10-13-7-6-12-4-3-5-14(17)16(12)18-13/h3-9,11H,10H2,1-2H3
• InChIKey: ZFGUTBFYNNXSKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-chloroquinolin-2-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: [(8-chloroquinolin-2-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-[(8-chloroquinolin-2-yl)methyl]-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9097142
• LogD (pH = 7.4): 3.481657
• Log P: 3.4970684
• 摩尔折射率: 82.8309 cm^3
• 极化性: 33.29227 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.25
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4