2-chloro-N-{3-cyano-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophen-2-yl}propanamide

• ChemBase编号: 72364
• 分子式: C14H17ClN2OS
• 平均质量: 296.81558
• 单一同位素质量: 296.07501185
• SMILES: c1(c(c2c(s1)CCCCCC2)C#N)NC(=O)C(Cl)C
• Canonical SMILES: N#Cc1c(NC(=O)C(Cl)C)sc2c1CCCCCC2
• InChI: InChI=1S/C14H17ClN2OS/c1-9(15)13(18)17-14-11(8-16)10-6-4-2-3-5-7-12(10)19-14/h9H,2-7H2,1H3,(H,17,18)
• InChIKey: OPGCHVJYXDQBRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{3-cyano-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophen-2-yl}propanamide
• IUPAC传统名: 2-chloro-N-{3-cyano-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophen-2-yl}propanamide
• 别名: 2-Chloro-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta-[b]thien-2-yl)propanamide

登记号

• PubChem SID: 162104316
• PubChem CID: 71300041

理论计算性质

• Acid pKa: 10.177956
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5934205
• LogD (pH = 7.4): 4.592742
• Log P: 4.593429
• 摩尔折射率: 78.7777 cm^3
• 极化性: 29.577234 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT