[(8-methoxyquinolin-2-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 459389
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1c2c(OC)cccc2ccc1CN(CCc1ccncc1)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(CCc1ccncc1)C
• InChI: InChI=1S/C19H21N3O/c1-22(13-10-15-8-11-20-12-9-15)14-17-7-6-16-4-3-5-18(23-2)19(16)21-17/h3-9,11-12H,10,13-14H2,1-2H3
• InChIKey: UIOLEJZHFYPXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxyquinolin-2-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(8-methoxyquinolin-2-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• 别名: N-[(8-methoxyquinolin-2-yl)methyl]-N-methyl-2-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.016685667
• LogD (pH = 7.4): 1.9511578
• Log P: 2.7915597
• 摩尔折射率: 91.6737 cm^3
• 极化性: 37.037525 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: 2.21
• LOG S: -1.02
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6