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

• ChemBase编号: 674439
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1ccsc1)CNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C21H26N2O2S/c1-13-6-14(2)21-19(7-13)18(15(3)23-21)9-20(25)22-10-17(11-24)8-16-4-5-26-12-16/h4-7,12,17,23-24H,8-11H2,1-3H3,(H,22,25)
• InChIKey: VOLGDRKDIDHGST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.289208
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.5608895
• LogD (pH = 7.4): 3.5608895
• Log P: 3.5608895
• 摩尔折射率: 107.779 cm^3
• 极化性: 41.93943 Å^3
• 极化表面积: 65.12 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: 2
• 质子供体: 3
• Log P: 3.3
• LOG S: -4.72
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7