2-chloro-N'-[3-(3-methylthiophen-2-yl)prop-2-enoyl]acetohydrazide

• ChemBase编号: 81627
• 分子式: C10H11ClN2O2S
• 平均质量: 258.72454
• 单一同位素质量: 258.02297628
• SMILES: s1c(c(cc1)C)/C=C/C(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)/C=C/c1sccc1C
• InChI: InChI=1S/C10H11ClN2O2S/c1-7-4-5-16-8(7)2-3-9(14)12-13-10(15)6-11/h2-5H,6H2,1H3,(H,12,14)(H,13,15)
• InChIKey: UIVDXUGTDHQRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-[3-(3-methylthiophen-2-yl)prop-2-enoyl]acetohydrazide
• IUPAC传统名: 2-chloro-N'-[3-(3-methylthiophen-2-yl)prop-2-enoyl]acetohydrazide
• 别名: N'1-(2-chloroacetyl)-3-(3-methyl-2-thienyl)prop-2-enohydrazide

登记号

• MDL号: MFCD00122307
• PubChem SID: 162068746
• PubChem CID: 5708849

理论计算性质

• Acid pKa: 8.114172
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7024066
• LogD (pH = 7.4): 1.6359316
• Log P: 1.7033409
• 摩尔折射率: 64.4323 cm^3
• 极化性: 24.131721 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