N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 755815
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCOC)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: COCCN(C(=O)c1cc(C)nc2c1ccc(c2C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O2/c1-15-5-10-20-21(13-16(2)25-22(20)17(15)3)23(27)26(11-12-28-4)14-18-6-8-19(24)9-7-18/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: GZEQOVFEPMSUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(2-methoxyethyl)-2,7,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3983192
• LogD (pH = 7.4): 4.4071913
• Log P: 4.4073052
• 摩尔折射率: 109.3975 cm^3
• 极化性: 42.36828 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.18
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6