N-[(1S)-2-hydroxy-1-phenylethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 609941
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C(=O)(N[C@@H](c1ccccc1)CO)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H25NO3/c1-20(2,24)13-12-15-8-10-17(11-9-15)19(23)21-18(14-22)16-6-4-3-5-7-16/h3-11,18,22,24H,12-14H2,1-2H3,(H,21,23)/t18-/m1/s1
• InChIKey: ARHWMQDNDHYXKL-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-2-hydroxy-1-phenylethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(1S)-2-hydroxy-1-phenylethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.703678
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.804732
• LogD (pH = 7.4): 2.804732
• Log P: 2.804732
• 摩尔折射率: 95.8371 cm^3
• 极化性: 36.80194 Å^3
• 极化表面积: 69.56 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: 3
• Log P: 2.78
• LOG S: -3.96
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7