3-chloro-4-fluoro-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 714218
• 分子式: C14H13ClFNO3S
• 平均质量: 329.7743232
• 单一同位素质量: 329.02887018
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)c1sc2c(c1Cl)c(F)ccc2)C
• InChI: InChI=1S/C14H13ClFNO3S/c1-17(8-5-20-6-9(8)18)14(19)13-12(15)11-7(16)3-2-4-10(11)21-13/h2-4,8-9,18H,5-6H2,1H3/t8-,9-/m0/s1
• InChIKey: AQLKTGYNFOHEJN-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-N-methyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.726361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2373807
• LogD (pH = 7.4): 2.2373805
• Log P: 2.2373807
• 摩尔折射率: 77.7824 cm^3
• 极化性: 30.832304 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.88
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2