3-chloro-4-fluoro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 658611
• 分子式: C14H12ClFN2O3S
• 平均质量: 342.7730832
• 单一同位素质量: 342.02411915
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C14H12ClFN2O3S/c15-11-10-8(16)2-1-3-9(10)22-12(11)13(19)17-4-5-18-6-7-21-14(18)20/h1-3H,4-7H2,(H,17,19)
• InChIKey: HNSCNXKMVBSUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.389074
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.496078
• LogD (pH = 7.4): 2.4960778
• Log P: 2.496078
• 摩尔折射率: 80.1234 cm^3
• 极化性: 31.459333 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: 2.77
• LOG S: -4.07
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4