N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 730327
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C23H28N2O2/c1-14-5-7-18(8-6-14)21(9-10-26)25-22(27)13-19-17(4)24-23-16(3)11-15(2)12-20(19)23/h5-8,11-12,21,24,26H,9-10,13H2,1-4H3,(H,25,27)
• InChIKey: MBVYNGLCLOOONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.542112
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.020413
• LogD (pH = 7.4): 4.020413
• Log P: 4.020413
• 摩尔折射率: 110.8848 cm^3
• 极化性: 43.25009 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.82
• LOG S: -5.12
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6