[(8-chloroquinolin-2-yl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine

• ChemBase编号: 314722
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: c1(onc(c1)CC)CN(Cc1nc2c(Cl)cccc2cc1)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C17H18ClN3O/c1-3-13-9-15(22-20-13)11-21(2)10-14-8-7-12-5-4-6-16(18)17(12)19-14/h4-9H,3,10-11H2,1-2H3
• InChIKey: HJEDODQFEMQZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-chloroquinolin-2-yl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• IUPAC传统名: [(8-chloroquinolin-2-yl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• 别名: 1-(8-chloroquinolin-2-yl)-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.9
• 极化表面积: 42.16 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.637821
• LogD (pH = 7.4): 3.5562704
• Log P: 3.5987394
• 摩尔折射率: 87.9551 cm^3
• 极化性: 35.05484 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5