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

• ChemBase编号: 26702
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCCC2)NCc1ccco1
• InChI: InChI=1S/C16H20N2O2S/c17-15-14(16(19)18-10-11-6-5-9-20-11)12-7-3-1-2-4-8-13(12)21-15/h5-6,9H,1-4,7-8,10,17H2,(H,18,19)
• InChIKey: YAHYTIKRNCXJNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422700
• PubChem SID: 160990009
• PubChem CID: 4511553

理论计算性质

• Acid pKa: 15.60805
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0736217
• LogD (pH = 7.4): 4.0736246
• Log P: 4.073625
• 摩尔折射率: 84.625 cm^3
• 极化性: 31.43886 Å^3
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false