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

• ChemBase编号: 457903
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNC1CCCCCC1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNC1CCCCCC1)c(n2)N(C)C
• InChI: InChI=1S/C22H33N3O3/c1-25(2)22-15(14-23-16-10-8-6-7-9-11-16)12-17-18(24-22)13-19(26-3)21(28-5)20(17)27-4/h12-13,16,23H,6-11,14H2,1-5H3
• InChIKey: QJJRIQQNJASFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cycloheptylamino)methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• IUPAC传统名: 3-[(cycloheptylamino)methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• 别名: 3-[(cycloheptylamino)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): 0.7770081
• LogD (pH = 7.4): 1.943967
• Log P: 4.162576
• 摩尔折射率: 112.9742 cm^3
• 极化性: 44.84921 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: 5.24
• LOG S: -4.33
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 3