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

• ChemBase编号: 693109
• 分子式: C14H14N2O3S
• 平均质量: 290.33756
• 单一同位素质量: 290.07251332
• SMILES: C1(=O)N(CCNC(=O)c2cc3c(scc3)cc2)CCO1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C14H14N2O3S/c17-13(15-4-5-16-6-7-19-14(16)18)11-1-2-12-10(9-11)3-8-20-12/h1-3,8-9H,4-7H2,(H,15,17)
• InChIKey: JYBAMDGCKGFCAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.939637
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6168919
• LogD (pH = 7.4): 1.616892
• Log P: 1.616892
• 摩尔折射率: 75.3181 cm^3
• 极化性: 29.724777 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.65
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4