N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 384807
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C23H28N2O2/c1-15-10-11-16(2)23-22(15)19(17(3)24-23)14-21(27)25(4)13-12-20(26)18-8-6-5-7-9-18/h5-11,20,24,26H,12-14H2,1-4H3
• InChIKey: NROGJRLIXSQGFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.441359
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7306676
• LogD (pH = 7.4): 3.7306676
• Log P: 3.7306676
• 摩尔折射率: 110.7403 cm^3
• 极化性: 43.328674 Å^3
• 极化表面积: 56.33 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: 2
• Log P: 3.6
• LOG S: -4.93
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6