N-ethyl-3-(2-hydroxy-2-methylpropanamido)-N-phenylbenzamide

• ChemBase编号: 605332
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N(c1ccccc1)CC)c1cc(NC(=O)C(O)(C)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)C(O)(C)C)c1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-4-21(16-11-6-5-7-12-16)17(22)14-9-8-10-15(13-14)20-18(23)19(2,3)24/h5-13,24H,4H2,1-3H3,(H,20,23)
• InChIKey: LOXOXXOTSXNPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(2-hydroxy-2-methylpropanamido)-N-phenylbenzamide
• IUPAC传统名: N-ethyl-3-(2-hydroxy-2-methylpropanamido)-N-phenylbenzamide
• 别名: N-ethyl-3-[(2-hydroxy-2-methylpropanoyl)amino]-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 12.419015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.707997
• LogD (pH = 7.4): 2.707993
• Log P: 2.707997
• 摩尔折射率: 95.2284 cm^3
• 极化性: 35.79781 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.58
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5