N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 497686
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCCO)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: OCCCN(C(=O)c1cc(C)nc2c1cccc2C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O2/c1-15-5-3-6-19-20(13-16(2)24-21(15)19)22(27)25(11-4-12-26)14-17-7-9-18(23)10-8-17/h3,5-10,13,26H,4,11-12,14H2,1-2H3
• InChIKey: TVFMNWFGCNRZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-2,8-dimethylquinoline-4-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-hydroxypropyl)-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3069217
• LogD (pH = 7.4): 3.3106692
• Log P: 3.3107173
• 摩尔折射率: 104.4705 cm^3
• 极化性: 40.53159 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6