2-amino-N-phenyl-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxamide

• ChemBase编号: 26640
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCCC2)Nc1ccccc1
• InChI: InChI=1S/C17H20N2OS/c18-16-15(17(20)19-12-8-4-3-5-9-12)13-10-6-1-2-7-11-14(13)21-16/h3-5,8-9H,1-2,6-7,10-11,18H2,(H,19,20)
• InChIKey: FCPXNZXKVCSZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-phenyl-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-phenyl-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxamide
• 别名: 2-Amino-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta-[b]thiophene-3-carboxamide

登记号

• MDL号: MFCD03422678
• PubChem SID: 160989947
• PubChem CID: 17371233

理论计算性质

• Acid pKa: 11.845012
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.306472
• LogD (pH = 7.4): 5.306459
• Log P: 5.3064737
• 摩尔折射率: 89.1799 cm^3
• 极化性: 32.890274 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false