N-[(2S,4R,6S)-2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase编号: 348209
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1CC(C)C)c1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C21H29NO3/c1-15(2)12-20-13-19(22-16(3)24)14-21(25-20)18-9-7-17(8-10-18)6-4-5-11-23/h7-10,15,19-21,23H,5,11-14H2,1-3H3,(H,22,24)/t19-,20+,21+/m1/s1
• InChIKey: ALWLOKWUOYEUNZ-HKBOAZHASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-6-(2-methylpropyl)oxan-4-yl]acetamide
• 别名: N-{(2S*,4R*,6S*)-2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-6-isobutyltetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.292764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6046546
• LogD (pH = 7.4): 2.6046546
• Log P: 2.6046546
• 摩尔折射率: 97.4161 cm^3
• 极化性: 38.628147 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: 1.43
• LOG S: -2.92
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7