7-fluoro-N-(2-hydroxyethyl)-2-methyl-N-[(2-methylphenyl)methyl]quinoline-4-carboxamide

• ChemBase编号: 487745
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCO)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: OCCN(C(=O)c1cc(C)nc2c1ccc(c2)F)Cc1ccccc1C
• InChI: InChI=1S/C21H21FN2O2/c1-14-5-3-4-6-16(14)13-24(9-10-25)21(26)19-11-15(2)23-20-12-17(22)7-8-18(19)20/h3-8,11-12,25H,9-10,13H2,1-2H3
• InChIKey: VCLMMBYTTOBPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(2-hydroxyethyl)-2-methyl-N-[(2-methylphenyl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-(2-hydroxyethyl)-2-methyl-N-[(2-methylphenyl)methyl]quinoline-4-carboxamide
• 别名: 7-fluoro-N-(2-hydroxyethyl)-2-methyl-N-(2-methylbenzyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.572953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2496417
• LogD (pH = 7.4): 3.2507434
• Log P: 3.2507575
• 摩尔折射率: 99.6051 cm^3
• 极化性: 38.689556 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5