5-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 614195
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c1(oc2c(c1)cc(cc2)C)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C15H16N2O4/c1-10-2-3-12-11(8-10)9-13(21-12)14(18)16-4-5-17-6-7-20-15(17)19/h2-3,8-9H,4-7H2,1H3,(H,16,18)
• InChIKey: MOGIXHCWMNJWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 5-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.523632
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3334131
• LogD (pH = 7.4): 1.3334131
• Log P: 1.3334131
• 摩尔折射率: 75.7378 cm^3
• 极化性: 29.710634 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.05
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4