3-[2-({[2-(2-fluorophenyl)-2-hydroxyethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 522256
• 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)NCC(c1c(F)cccc1)O
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCC(c1ccccc1F)O
• InChI: InChI=1S/C20H24FN3O3/c1-24(2)19(26)12-11-14-7-3-6-10-17(14)23-20(27)22-13-18(25)15-8-4-5-9-16(15)21/h3-10,18,25H,11-13H2,1-2H3,(H2,22,23,27)
• InChIKey: QBAFVEREBBSOMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.145322
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0606532
• LogD (pH = 7.4): 2.0606525
• Log P: 2.0606532
• 摩尔折射率: 102.8101 cm^3
• 极化性: 38.492363 Å^3
• 极化表面积: 81.67 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: 1.78
• LOG S: -3.44
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7