N-tert-butyl-3-[(2S)-2-hydroxy-2-phenylacetamido]-2-methylbenzamide

• ChemBase编号: 614404
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(c1c(c(NC(=O)[C@H](c2ccccc2)O)ccc1)C)NC(C)(C)C
• Canonical SMILES: O[C@@H](c1ccccc1)C(=O)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H24N2O3/c1-13-15(18(24)22-20(2,3)4)11-8-12-16(13)21-19(25)17(23)14-9-6-5-7-10-14/h5-12,17,23H,1-4H3,(H,21,25)(H,22,24)/t17-/m0/s1
• InChIKey: XXKDKFMSBMWIOB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-[(2S)-2-hydroxy-2-phenylacetamido]-2-methylbenzamide
• IUPAC传统名: N-tert-butyl-3-[(2S)-2-hydroxy-2-phenylacetamido]-2-methylbenzamide
• 别名: N-(tert-butyl)-3-{[(2S)-2-hydroxy-2-phenylacetyl]amino}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.152908
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9718347
• LogD (pH = 7.4): 2.9718275
• Log P: 2.971835
• 摩尔折射率: 99.803 cm^3
• 极化性: 37.37695 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 1.76
• LOG S: -3.19
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5