N-(2-fluoro-5-{[(1H-imidazol-2-ylmethyl)(methyl)carbamoyl]amino}phenyl)-2-methylpropanamide

• ChemBase编号: 865818
• 分子式: C16H20FN5O2
• 平均质量: 333.3607032
• 单一同位素质量: 333.16010313
• SMILES: C(=O)(N(Cc1ncc[nH]1)C)Nc1cc(NC(=O)C(C)C)c(cc1)F
• Canonical SMILES: O=C(C(C)C)Nc1cc(ccc1F)NC(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H20FN5O2/c1-10(2)15(23)21-13-8-11(4-5-12(13)17)20-16(24)22(3)9-14-18-6-7-19-14/h4-8,10H,9H2,1-3H3,(H,18,19)(H,20,24)(H,21,23)
• InChIKey: CYAHQKZNCFVLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-{[(1H-imidazol-2-ylmethyl)(methyl)carbamoyl]amino}phenyl)-2-methylpropanamide
• IUPAC传统名: N-(2-fluoro-5-{[(1H-imidazol-2-ylmethyl)(methyl)carbamoyl]amino}phenyl)-2-methylpropanamide
• 别名: N-[2-fluoro-5-({[(1H-imidazol-2-ylmethyl)(methyl)amino]carbonyl}amino)phenyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.688721
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9980495
• LogD (pH = 7.4): 1.6031846
• Log P: 1.6278667
• 摩尔折射率: 90.5663 cm^3
• 极化性: 32.889343 Å^3
• 极化表面积: 90.12 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: 0.74
• LOG S: -2.26
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5