1-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 597641
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: n1c(c(cc2c1cc(cc2)F)CN1CC(C(=O)NC)CC1)c1ccc(cc1)C
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cc2ccc(cc2nc1c1ccc(cc1)C)F
• InChI: InChI=1S/C23H24FN3O/c1-15-3-5-16(6-4-15)22-19(11-17-7-8-20(24)12-21(17)26-22)14-27-10-9-18(13-27)23(28)25-2/h3-8,11-12,18H,9-10,13-14H2,1-2H3,(H,25,28)
• InChIKey: OARQUYQVPLYYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-methylpyrrolidine-3-carboxamide
• 别名: 1-{[7-fluoro-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-methyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.7949505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56344134
• LogD (pH = 7.4): 1.8024871
• Log P: 3.9626791
• 摩尔折射率: 108.8896 cm^3
• 极化性: 44.24018 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.48
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4