3-({[(4-fluorophenyl)methyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine

• ChemBase编号: 532926
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNCc1ccc(F)cc1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C22H26FN3O3/c1-26(2)22-15(13-24-12-14-6-8-16(23)9-7-14)10-17-18(25-22)11-19(27-3)21(29-5)20(17)28-4/h6-11,24H,12-13H2,1-5H3
• InChIKey: IPNMDIKMKQLTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-fluorophenyl)methyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• IUPAC传统名: 3-({[(4-fluorophenyl)methyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• 别名: 3-{[(4-fluorobenzyl)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): 0.8639866
• LogD (pH = 7.4): 2.7520702
• Log P: 3.785912
• 摩尔折射率: 112.188 cm^3
• 极化性: 43.757523 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.6
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 4