8-fluoro-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]quinoline-2-carboxamide

• ChemBase编号: 569202
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: n1c(C(=O)N(CCCc2n(ccn2)C)C)ccc2c1c(F)ccc2
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)c(F)ccc2)CCCc1nccn1C
• InChI: InChI=1S/C18H19FN4O/c1-22-12-10-20-16(22)7-4-11-23(2)18(24)15-9-8-13-5-3-6-14(19)17(13)21-15/h3,5-6,8-10,12H,4,7,11H2,1-2H3
• InChIKey: HFBQXZCNKRGNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.652403
• LogD (pH = 7.4): 2.3474135
• Log P: 2.3859646
• 摩尔折射率: 89.941 cm^3
• 极化性: 34.97146 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.0
• LOG S: -2.43
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5