N-[2-fluoro-5-({methyl[3-(oxolan-2-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 686620
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: C(=O)(Nc1cc(NC(=O)C)c(cc1)F)N(CCCC1OCCC1)C
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C17H24FN3O3/c1-12(22)19-16-11-13(7-8-15(16)18)20-17(23)21(2)9-3-5-14-6-4-10-24-14/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: SIBHDLCSAZHNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-({methyl[3-(oxolan-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[2-fluoro-5-({methyl[3-(oxolan-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{2-fluoro-5-[({methyl[3-(tetrahydrofuran-2-yl)propyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.91628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7010864
• LogD (pH = 7.4): 1.701074
• Log P: 1.7010865
• 摩尔折射率: 92.2352 cm^3
• 极化性: 33.805496 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6