N-[2-fluoro-5-({[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase编号: 466262
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(Nc1cc(NC(=O)C(C)C)c(cc1)F)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C20H24FN3O3/c1-13(2)19(26)24-18-11-15(8-9-17(18)21)22-20(27)23-16(12-25)10-14-6-4-3-5-7-14/h3-9,11,13,16,25H,10,12H2,1-2H3,(H,24,26)(H2,22,23,27)/t16-/m0/s1
• InChIKey: PDHUCMJIZFUTAN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-({[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC传统名: N-[2-fluoro-5-({[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}amino)phenyl]-2-methylpropanamide
• 别名: N-{5-[({[(1S)-1-benzyl-2-hydroxyethyl]amino}carbonyl)amino]-2-fluorophenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.747252
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 3.1078203
• LogD (pH = 7.4): 3.107802
• Log P: 3.1078205
• 摩尔折射率: 104.1053 cm^3
• 极化性: 38.486996 Å^3
• 极化表面积: 90.46 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: 4
• Log P: 3.29
• LOG S: -4.73
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7