5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

• ChemBase编号: 234171
• 分子式: C13H20N2OS
• 平均质量: 252.3757
• 单一同位素质量: 252.12963427
• SMILES: c1(sc2c(c1)CC(C(C)(C)C)CC2)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C13H20N2OS/c1-13(2,3)9-4-5-10-8(6-9)7-11(17-10)12(16)15-14/h7,9H,4-6,14H2,1-3H3,(H,15,16)
• InChIKey: ZDLDYLFPNXWQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
• IUPAC传统名: 5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
• 别名: 5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

登记号

• MDL号: MFCD04969096
• PubChem SID: 164290081
• PubChem CID: 3833746

理论计算性质

• Acid pKa: 14.07604
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3429906
• LogD (pH = 7.4): 3.343631
• Log P: 3.3436394
• 摩尔折射率: 72.104 cm^3
• 极化性: 27.10001 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.481

产品相关信息

• 纯度: 95%