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

• ChemBase编号: 72409
• 分子式: C19H19BrN2OS
• 平均质量: 403.33596
• 单一同位素质量: 402.04014624
• SMILES: c1(c(c2c(s1)CC(CC2)c1ccccc1)C#N)NC(=O)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1sc2c(c1C#N)CCC(C2)c1ccccc1)Br
• InChI: InChI=1S/C19H19BrN2OS/c1-2-16(20)18(23)22-19-15(11-21)14-9-8-13(10-17(14)24-19)12-6-4-3-5-7-12/h3-7,13,16H,2,8-10H2,1H3,(H,22,23)
• InChIKey: HPIWSYWEXSCXFO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162104227
• PubChem CID: 71300008

理论计算性质

• Acid pKa: 10.242877
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.833125
• LogD (pH = 7.4): 5.8325405
• Log P: 5.8331327
• 摩尔折射率: 101.7268 cm^3
• 极化性: 38.05615 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT