7-fluoro-N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 435391
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1cc(C)nc2c1ccc(c2)F)Cn1cncc1
• InChI: InChI=1S/C18H19FN4O/c1-3-14(10-23-7-6-20-11-23)22-18(24)16-8-12(2)21-17-9-13(19)4-5-15(16)17/h4-9,11,14H,3,10H2,1-2H3,(H,22,24)
• InChIKey: ROXJAAOHZCDEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[1-(imidazol-1-yl)butan-2-yl]-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-[1-(1H-imidazol-1-ylmethyl)propyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.114672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7926067
• LogD (pH = 7.4): 2.2582018
• Log P: 2.3253133
• 摩尔折射率: 89.6456 cm^3
• 极化性: 34.965668 Å^3
• 极化表面积: 59.81 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: 2.36
• LOG S: -3.6
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5