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

• ChemBase编号: 380785
• 分子式: C16H13ClFN3OS
• 平均质量: 349.8103232
• 单一同位素质量: 349.04518895
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCNc1cccnc1
• InChI: InChI=1S/C16H13ClFN3OS/c17-14-13-11(18)4-1-5-12(13)23-15(14)16(22)21-8-7-20-10-3-2-6-19-9-10/h1-6,9,20H,7-8H2,(H,21,22)
• InChIKey: JEQUZEQEAPBYMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.389249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5831397
• LogD (pH = 7.4): 2.8542175
• Log P: 2.8595996
• 摩尔折射率: 90.3044 cm^3
• 极化性: 34.472828 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.87
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5