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

• ChemBase编号: 863488
• 分子式: C14H10ClFN2OS2
• 平均质量: 340.8234032
• 单一同位素质量: 339.99071085
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCc1cscn1
• InChI: InChI=1S/C14H10ClFN2OS2/c15-12-11-9(16)2-1-3-10(11)21-13(12)14(19)17-5-4-8-6-20-7-18-8/h1-3,6-7H,4-5H2,(H,17,19)
• InChIKey: OUYAAWAIYGNNPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.51

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.401691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5042346
• LogD (pH = 7.4): 3.5045195
• Log P: 3.5045235
• 摩尔折射率: 82.1767 cm^3
• 极化性: 32.06193 Å^3
• 极化表面积: 41.99 Å^2