[(8-chloroquinolin-2-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine

• ChemBase编号: 368267
• 分子式: C19H20ClN3O
• 平均质量: 341.8346
• 单一同位素质量: 341.12948996
• SMILES: n1c2c(Cl)cccc2ccc1CN(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C19H20ClN3O/c1-23(18(13-24-2)17-8-3-4-11-21-17)12-15-10-9-14-6-5-7-16(20)19(14)22-15/h3-11,18H,12-13H2,1-2H3
• InChIKey: PTHIBHCFQNAFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-chloroquinolin-2-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• IUPAC传统名: [(8-chloroquinolin-2-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• 别名: N-[(8-chloroquinolin-2-yl)methyl]-2-methoxy-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9442577
• LogD (pH = 7.4): 3.4965885
• Log P: 3.5110672
• 摩尔折射率: 95.5269 cm^3
• 极化性: 38.96298 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -0.9
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6