5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

• ChemBase编号: 241937
• 分子式: C15H21ClN2O2S
• 平均质量: 328.85744
• 单一同位素质量: 328.1012266
• SMILES: c1(sc2c(c1)CC(C(C)(C)C)CC2)C(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)c1cc2c(s1)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C15H21ClN2O2S/c1-15(2,3)10-4-5-11-9(6-10)7-12(21-11)14(20)18-17-13(19)8-16/h7,10H,4-6,8H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: JOKIKXBTFOWSCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06368063
• PubChem SID: 164297847
• PubChem CID: 4961630

理论计算性质

• Acid pKa: 8.187061
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5872195
• LogD (pH = 7.4): 3.5303369
• Log P: 3.5880096
• 摩尔折射率: 85.239 cm^3
• 极化性: 32.46345 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.18

产品相关信息

• 纯度: 95%