N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide

• ChemBase编号: 4868
• 分子式: C16H13FN2OS
• 平均质量: 300.3506232
• 单一同位素质量: 300.07326227
• SMILES: Fc1ccccc1C(=O)Nc1c(C#N)c2c(s1)CCCC2
• Canonical SMILES: N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2
• InChI: InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)
• InChIKey: YVYPYORTKAIUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide
• IUPAC传统名: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide
• 别名: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide

登记号

• PubChem SID: 99443688; 160968300
• PubChem CID: 766948

理论计算性质

JChem

• Acid pKa: 7.7623725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5928116
• LogD (pH = 7.4): 4.4477634
• Log P: 4.5950603
• 摩尔折射率: 81.2155 cm^3
• 极化性: 29.611456 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.85
• LOG S: -4.99
• 溶解度: 3.09e-03 g/l

详细说明

DrugBank - DB07217

Drug information: experimental