N-[(1R)-2-hydroxy-1-phenylethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 653897
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H24N2O2/c1-13-9-10-14(2)21-20(13)17(15(3)22-21)11-19(25)23-18(12-24)16-7-5-4-6-8-16/h4-10,18,22,24H,11-12H2,1-3H3,(H,23,25)/t18-/m0/s1
• InChIKey: WKHKPDMQXVNGCK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-2-hydroxy-1-phenylethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1R)-2-hydroxy-1-phenylethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(1R)-2-hydroxy-1-phenylethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.747949
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.4470317
• LogD (pH = 7.4): 3.4470317
• Log P: 3.4470317
• 摩尔折射率: 100.9782 cm^3
• 极化性: 39.637875 Å^3
• 极化表面积: 65.12 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: 2
• 质子供体: 3
• Log P: 3.06
• LOG S: -4.27
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5