3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine

• ChemBase编号: 584614
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNCCC1=CCCCC1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCCC1=CCCCC1)c(n2)N(C)C
• InChI: InChI=1S/C23H33N3O3/c1-26(2)23-17(15-24-12-11-16-9-7-6-8-10-16)13-18-19(25-23)14-20(27-3)22(29-5)21(18)28-4/h9,13-14,24H,6-8,10-12,15H2,1-5H3
• InChIKey: NQQMUOPAVATKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• IUPAC传统名: 3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• 别名: 3-({[2-(1-cyclohexen-1-yl)ethyl]amino}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): 0.66503793
• LogD (pH = 7.4): 2.0979426
• Log P: 3.9940555
• 摩尔折射率: 118.632 cm^3
• 极化性: 46.455788 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.35
• LOG S: -5.01
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 5