3-[2-({[1-(4-fluorophenyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 754754
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(Nc1c(CCC(=O)N(C)C)cccc1)NC(c1ccc(cc1)F)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)F)C)Nc1ccccc1CCC(=O)N(C)C
• InChI: InChI=1S/C20H24FN3O2/c1-14(15-8-11-17(21)12-9-15)22-20(26)23-18-7-5-4-6-16(18)10-13-19(25)24(2)3/h4-9,11-12,14H,10,13H2,1-3H3,(H2,22,23,26)
• InChIKey: LRLLLRULXPNZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[1-(4-fluorophenyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[2-({[1-(4-fluorophenyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: 3-{2-[({[1-(4-fluorophenyl)ethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.240805
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1075633
• LogD (pH = 7.4): 3.1075628
• Log P: 3.1075633
• 摩尔折射率: 101.2664 cm^3
• 极化性: 37.85067 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.98
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6