1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea

• ChemBase编号: 459711
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c12c(NC(=O)NC(Cn3cncc3)C(C)(C)C)cc(cc2CCC(=O)N1)F
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H24FN5O2/c1-19(2,3)15(10-25-7-6-21-11-25)23-18(27)22-14-9-13(20)8-12-4-5-16(26)24-17(12)14/h6-9,11,15H,4-5,10H2,1-3H3,(H,24,26)(H2,22,23,27)
• InChIKey: HMSKMFVZCNKJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea
• IUPAC传统名: 1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-N'-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]urea

理论计算性质

JChem

• Acid pKa: 11.954506
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8447132
• LogD (pH = 7.4): 2.309073
• Log P: 2.3761597
• 摩尔折射率: 102.5917 cm^3
• 极化性: 37.66472 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 5