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

• ChemBase编号: 540977
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(C(NC(=O)Nc1cc(c2ccc(cc2)F)ccc1)C(C)C)N(C)C
• Canonical SMILES: O=C(NC(C(=O)N(C)C)C(C)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O2/c1-13(2)18(19(25)24(3)4)23-20(26)22-17-7-5-6-15(12-17)14-8-10-16(21)11-9-14/h5-13,18H,1-4H3,(H2,22,23,26)
• InChIKey: SZOCAIOMGBRSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(4-fluorophenyl)phenyl]carbamoyl}amino)-N,N,3-trimethylbutanamide
• IUPAC传统名: 2-({[3-(4-fluorophenyl)phenyl]carbamoyl}amino)-N,N,3-trimethylbutanamide
• 别名: N~2~-{[(4'-fluorobiphenyl-3-yl)amino]carbonyl}-N~1~,N~1~-dimethylvalinamide

理论计算性质

JChem

• Acid pKa: 13.35801
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4656663
• LogD (pH = 7.4): 3.4656658
• Log P: 3.4656663
• 摩尔折射率: 101.0367 cm^3
• 极化性: 39.18918 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5