N'-benzyl-N-(4-fluorophenyl)-N'-(3-hydroxy-2-methylpropyl)ethanediamide

• ChemBase编号: 606437
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C(=O)(C(=O)Nc1ccc(F)cc1)N(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)C(=O)Nc1ccc(cc1)F)Cc1ccccc1)C
• InChI: InChI=1S/C19H21FN2O3/c1-14(13-23)11-22(12-15-5-3-2-4-6-15)19(25)18(24)21-17-9-7-16(20)8-10-17/h2-10,14,23H,11-13H2,1H3,(H,21,24)
• InChIKey: AQBPABMENRIJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-benzyl-N-(4-fluorophenyl)-N'-(3-hydroxy-2-methylpropyl)ethanediamide
• IUPAC传统名: N'-benzyl-N-(4-fluorophenyl)-N'-(3-hydroxy-2-methylpropyl)ethanediamide
• 别名: N-benzyl-N'-(4-fluorophenyl)-N-(3-hydroxy-2-methylpropyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 11.418122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5273156
• LogD (pH = 7.4): 2.5272765
• Log P: 2.527316
• 摩尔折射率: 94.7346 cm^3
• 极化性: 35.512627 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.99
• LOG S: -4.26
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7