3-chloro-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-fluoro-1-benzothiophene-2-carboxamide

• ChemBase编号: 774611
• 分子式: C15H14ClFN2O2S
• 平均质量: 340.8002632
• 单一同位素质量: 340.0448546
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C15H14ClFN2O2S/c1-2-19-7-8(6-11(19)20)18-15(21)14-13(16)12-9(17)4-3-5-10(12)22-14/h3-5,8H,2,6-7H2,1H3,(H,18,21)
• InChIKey: VKKORGDDBPHPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-fluoro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-fluoro-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-N-(1-ethyl-5-oxo-3-pyrrolidinyl)-4-fluoro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.49976
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4032285
• LogD (pH = 7.4): 2.4032283
• Log P: 2.4032288
• 摩尔折射率: 83.0279 cm^3
• 极化性: 32.53723 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.1
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3