3-chloro-4-fluoro-N-(1,2-oxazol-3-ylmethyl)-1-benzothiophene-2-carboxamide

• ChemBase编号: 514462
• 分子式: C13H8ClFN2O2S
• 平均质量: 310.7312232
• 单一同位素质量: 309.99790441
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCc1nocc1
• InChI: InChI=1S/C13H8ClFN2O2S/c14-11-10-8(15)2-1-3-9(10)20-12(11)13(18)16-6-7-4-5-19-17-7/h1-5H,6H2,(H,16,18)
• InChIKey: XTSRLYPCGDDQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-(1,2-oxazol-3-ylmethyl)-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-(1,2-oxazol-3-ylmethyl)-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-(3-isoxazolylmethyl)-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.150946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9732633
• LogD (pH = 7.4): 2.9732628
• Log P: 2.9732635
• 摩尔折射率: 73.7109 cm^3
• 极化性: 28.459967 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.04
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3