3-chloro-4-fluoro-N-{3-[(pyridin-3-yl)amino]propyl}-1-benzothiophene-2-carboxamide

• ChemBase编号: 723607
• 分子式: C17H15ClFN3OS
• 平均质量: 363.8369032
• 单一同位素质量: 363.06083902
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCCNc1cccnc1
• InChI: InChI=1S/C17H15ClFN3OS/c18-15-14-12(19)5-1-6-13(14)24-16(15)17(23)22-9-3-8-21-11-4-2-7-20-10-11/h1-2,4-7,10,21H,3,8-9H2,(H,22,23)
• InChIKey: CCPYELLTUYTTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-{3-[(pyridin-3-yl)amino]propyl}-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-[3-(pyridin-3-ylamino)propyl]-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-[3-(3-pyridinylamino)propyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.406412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6103609
• LogD (pH = 7.4): 2.91317
• Log P: 2.9195592
• 摩尔折射率: 95.1698 cm^3
• 极化性: 36.305832 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.26
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6