N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-2-fluorobenzamide

• ChemBase编号: 542859
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)c1c(F)cccc1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccccc1F)C1CC1)N(C)C
• InChI: InChI=1S/C23H24FN3O/c1-15-8-9-16-13-17(22(26(2)3)25-21(16)12-15)14-27(18-10-11-18)23(28)19-6-4-5-7-20(19)24/h4-9,12-13,18H,10-11,14H2,1-3H3
• InChIKey: JUFUPKXUXBHGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-2-fluorobenzamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-2-fluorobenzamide
• 别名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-2-fluorobenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4087415
• LogD (pH = 7.4): 4.9624376
• Log P: 4.9775553
• 摩尔折射率: 110.6746 cm^3
• 极化性: 42.23392 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4