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

• ChemBase编号: 26645
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C18H22N2OS/c1-12-7-6-8-13(11-12)20-18(21)16-14-9-4-2-3-5-10-15(14)22-17(16)19/h6-8,11H,2-5,9-10,19H2,1H3,(H,20,21)
• InChIKey: PYHBHSFNJCBCSH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422683
• PubChem SID: 160989952
• PubChem CID: 17371421

理论计算性质

• Acid pKa: 12.115022
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.8198934
• LogD (pH = 7.4): 5.819887
• Log P: 5.819895
• 摩尔折射率: 94.2211 cm^3
• 极化性: 34.654457 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