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

• ChemBase编号: 72407
• 分子式: C17H23BrN2OS
• 平均质量: 383.34632
• 单一同位素质量: 382.07144637
• SMILES: c1(c(c2c(s1)CC(C(C)(C)C)CC2)C#N)NC(=O)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1sc2c(c1C#N)CCC(C2)C(C)(C)C)Br
• InChI: InChI=1S/C17H23BrN2OS/c1-5-13(18)15(21)20-16-12(9-19)11-7-6-10(17(2,3)4)8-14(11)22-16/h10,13H,5-8H2,1-4H3,(H,20,21)
• InChIKey: CMVFMJSJOJDCCT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162104177
• PubChem CID: 71299997

理论计算性质

• Acid pKa: 10.246319
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.730956
• LogD (pH = 7.4): 5.7303762
• Log P: 5.7309637
• 摩尔折射率: 95.2565 cm^3
• 极化性: 35.94003 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