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

• ChemBase编号: 72410
• 分子式: C14H17BrN2OS
• 平均质量: 341.26658
• 单一同位素质量: 340.02449617
• SMILES: c1(c(c2c(s1)CC(CC2)C)C#N)NC(=O)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1sc2c(c1C#N)CCC(C2)C)Br
• InChI: InChI=1S/C14H17BrN2OS/c1-3-11(15)13(18)17-14-10(7-16)9-5-4-8(2)6-12(9)19-14/h8,11H,3-6H2,1-2H3,(H,17,18)
• InChIKey: KPBQMXOONPKIQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162104178
• PubChem CID: 62856297

理论计算性质

• Acid pKa: 10.247085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6993213
• LogD (pH = 7.4): 4.6987424
• Log P: 4.699329
• 摩尔折射率: 81.6318 cm^3
• 极化性: 30.479889 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT