N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 395812
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: C(=O)(C(COC)(C)C)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: COCC(C(=O)N[C@@H](Cc1ccccc1)CO)(C)C
• InChI: InChI=1S/C15H23NO3/c1-15(2,11-19-3)14(18)16-13(10-17)9-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3,(H,16,18)/t13-/m0/s1
• InChIKey: DXCHGLJMSYXSHA-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methoxy-2,2-dimethylpropanamide
• 别名: N-[(1S)-1-benzyl-2-hydroxyethyl]-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.988521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7380787
• LogD (pH = 7.4): 1.7380788
• Log P: 1.738079
• 摩尔折射率: 74.921 cm^3
• 极化性: 29.42043 Å^3
• 极化表面积: 58.56 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: 1.22
• LOG S: -2.18
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7