3-[2-({[2-(4-fluorophenoxy)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 669818
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(Nc1c(CCC(=O)N(C)C)cccc1)NCCOc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCCOc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O3/c1-24(2)19(25)12-7-15-5-3-4-6-18(15)23-20(26)22-13-14-27-17-10-8-16(21)9-11-17/h3-6,8-11H,7,12-14H2,1-2H3,(H2,22,23,26)
• InChIKey: YUBMFSUQNCTVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[2-(4-fluorophenoxy)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[2-({[2-(4-fluorophenoxy)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: 3-{2-[({[2-(4-fluorophenoxy)ethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.277597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6105647
• LogD (pH = 7.4): 2.6105642
• Log P: 2.6105647
• 摩尔折射率: 102.7872 cm^3
• 极化性: 38.553482 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8