[(8-methoxyquinolin-2-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

• ChemBase编号: 768830
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n1c2c(OC)cccc2ccc1CN(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(Cc1ccc2c(c1)CN(C2)C)C
• InChI: InChI=1S/C22H25N3O/c1-24(12-16-7-8-18-13-25(2)14-19(18)11-16)15-20-10-9-17-5-4-6-21(26-3)22(17)23-20/h4-11H,12-15H2,1-3H3
• InChIKey: QFOCSQZFXRXNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxyquinolin-2-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine
• IUPAC传统名: [(8-methoxyquinolin-2-yl)methyl](methyl)[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amine
• 别名: 1-(8-methoxyquinolin-2-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-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): -0.35747707
• LogD (pH = 7.4): 2.6877546
• Log P: 3.4131951
• 摩尔折射率: 106.1729 cm^3
• 极化性: 42.517277 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.06
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5