2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]acetamide

• ChemBase编号: 443901
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Cc1c(C)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C19H21FN2O2S/c1-12-16(17-7-15(20)2-3-18(17)22-12)8-19(24)21-9-14(10-23)6-13-4-5-25-11-13/h2-5,7,11,14,22-23H,6,8-10H2,1H3,(H,21,24)
• InChIKey: YQLCPQBEXJLWJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.898207
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6767488
• LogD (pH = 7.4): 2.6767488
• Log P: 2.6767488
• 摩尔折射率: 97.913 cm^3
• 极化性: 38.065514 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: 2.52
• LOG S: -3.98
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7