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

• ChemBase编号: 622974
• 分子式: C14H12ClFN2O2S
• 平均质量: 326.7736832
• 单一同位素质量: 326.02920453
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NC1C(=O)N(CC1)C
• Canonical SMILES: O=C1N(C)CCC1NC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C14H12ClFN2O2S/c1-18-6-5-8(14(18)20)17-13(19)12-11(15)10-7(16)3-2-4-9(10)21-12/h2-4,8H,5-6H2,1H3,(H,17,19)
• InChIKey: YYLPDSFJSGEVLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.452806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0215569
• LogD (pH = 7.4): 2.0215566
• Log P: 2.0215569
• 摩尔折射率: 78.5204 cm^3
• 极化性: 30.711624 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.56
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2