3-[(cyclooctylamino)methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine

• ChemBase编号: 378014
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNC1CCCCCCC1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNC1CCCCCCC1)c(n2)N(C)C
• InChI: InChI=1S/C23H35N3O3/c1-26(2)23-16(15-24-17-11-9-7-6-8-10-12-17)13-18-19(25-23)14-20(27-3)22(29-5)21(18)28-4/h13-14,17,24H,6-12,15H2,1-5H3
• InChIKey: DWXBBQZNPNECOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclooctylamino)methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• IUPAC传统名: 3-[(cyclooctylamino)methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• 别名: 3-[(cyclooctylamino)methyl]-5,6,7-trimethoxy-N,N-dimethyl-2-quinolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2215768
• LogD (pH = 7.4): 2.3885355
• Log P: 4.607145
• 摩尔折射率: 117.5752 cm^3
• 极化性: 46.69365 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.8
• LOG S: -4.56
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 3