2-cyano-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

• ChemBase编号: 36905
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(c(c2c(CC(C(C)(C)CC)CC2)s1)C#N)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C#N)CCC(C2)C(CC)(C)C
• InChI: InChI=1S/C17H21N3OS/c1-4-17(2,3)11-5-6-12-13(10-19)16(22-14(12)9-11)20-15(21)7-8-18/h11H,4-7,9H2,1-3H3,(H,20,21)
• InChIKey: DGYFNAYHESBGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• IUPAC传统名: 2-cyano-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• 别名: 2-Cyano-N-[3-cyano-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]acetamide

登记号

• MDL号: MFCD04054638
• PubChem SID: 161000212
• PubChem CID: 17371236

理论计算性质

• Acid pKa: 10.229887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3115764
• LogD (pH = 7.4): 4.3109727
• Log P: 4.311584
• 摩尔折射率: 88.4263 cm^3
• 极化性: 33.088154 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false