3-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}propanamide

• ChemBase编号: 252744
• 分子式: C11H11ClN2OS
• 平均质量: 254.73584
• 单一同位素质量: 254.02806166
• SMILES: c1(c(c2c(s1)CCC2)C#N)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sc2c(c1C#N)CCC2
• InChI: InChI=1S/C11H11ClN2OS/c12-5-4-10(15)14-11-8(6-13)7-2-1-3-9(7)16-11/h1-5H2,(H,14,15)
• InChIKey: JIYBSBGFFWPWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}propanamide
• IUPAC传统名: 3-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}propanamide
• 别名: 3-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thien-2-yl)propanamide

登记号

• MDL号: MFCD03975429
• PubChem SID: 164308654
• PubChem CID: 3496101

理论计算性质

• Acid pKa: 10.485924
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9279675
• LogD (pH = 7.4): 2.9276333
• Log P: 2.9279718
• 摩尔折射率: 65.1802 cm^3
• 极化性: 24.090302 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.837

产品相关信息

• 纯度: 95%