7-fluoro-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylquinoline-4-carboxamide

• ChemBase编号: 403205
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCC)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: CCCN(C(=O)c1cc(C)nc2c1ccc(c2)F)Cc1nccn1C
• InChI: InChI=1S/C19H21FN4O/c1-4-8-24(12-18-21-7-9-23(18)3)19(25)16-10-13(2)22-17-11-14(20)5-6-15(16)17/h5-7,9-11H,4,8,12H2,1-3H3
• InChIKey: KFQRQUNTMBOOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-N-propylquinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9354483
• LogD (pH = 7.4): 2.4674664
• Log P: 2.485141
• 摩尔折射率: 94.7227 cm^3
• 极化性: 36.724075 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: 2.65
• LOG S: -3.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5