2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

• ChemBase编号: 753673
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCN1C(=O)OCC1)C
• Canonical SMILES: Cc1c(CC(=O)NCCN2CCOC2=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C16H18FN3O3/c1-10-12(11-3-2-4-13(17)15(11)19-10)9-14(21)18-5-6-20-7-8-23-16(20)22/h2-4,19H,5-9H2,1H3,(H,18,21)
• InChIKey: AUNHGTCWCCBOMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.431175
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1620579
• LogD (pH = 7.4): 1.1620579
• Log P: 1.1620579
• 摩尔折射率: 82.482 cm^3
• 极化性: 32.25991 Å^3
• 极化表面积: 74.43 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: 3
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.11
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5