N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 420980
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: C(=O)(N[C@H]([C@@H](c1ccccc1)O)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: C[C@@H]([C@@H](c1ccccc1)O)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H27NO3/c1-15(19(23)17-9-5-4-6-10-17)22-20(24)18-11-7-8-16(14-18)12-13-21(2,3)25/h4-11,14-15,19,23,25H,12-13H2,1-3H3,(H,22,24)/t15-,19-/m0/s1
• InChIKey: HQSUTFUVGZELAL-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.834264
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.221307
• LogD (pH = 7.4): 3.221307
• Log P: 3.2213073
• 摩尔折射率: 100.2559 cm^3
• 极化性: 38.64333 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: 2.74
• LOG S: -4.03
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7