N-[2-fluoro-5-({[2-(2-methylphenoxy)ethyl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase编号: 517308
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCCOc2c(C)cccc2)ccc1F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)F)NCCOc1ccccc1C
• InChI: InChI=1S/C20H24FN3O3/c1-13(2)19(25)24-17-12-15(8-9-16(17)21)23-20(26)22-10-11-27-18-7-5-4-6-14(18)3/h4-9,12-13H,10-11H2,1-3H3,(H,24,25)(H2,22,23,26)
• InChIKey: NRKHSXWMIHBCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-({[2-(2-methylphenoxy)ethyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC传统名: N-[2-fluoro-5-({[2-(2-methylphenoxy)ethyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• 别名: N-{2-fluoro-5-[({[2-(2-methylphenoxy)ethyl]amino}carbonyl)amino]phenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.74786
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8824918
• LogD (pH = 7.4): 3.8824737
• Log P: 3.882492
• 摩尔折射率: 104.3686 cm^3
• 极化性: 38.469627 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.99
• LOG S: -5.33
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7