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

• ChemBase编号: 26756
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C19H24N2O2S/c1-2-23-15-11-8-7-10-14(15)21-19(22)17-13-9-5-3-4-6-12-16(13)24-18(17)20/h7-8,10-11H,2-6,9,12,20H2,1H3,(H,21,22)
• InChIKey: PWWGVIZUHLWNLC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03945264
• PubChem SID: 160990063
• PubChem CID: 3253141

理论计算性质

• Acid pKa: 10.989906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.505606
• LogD (pH = 7.4): 5.505504
• Log P: 5.5056105
• 摩尔折射率: 100.3917 cm^3
• 极化性: 37.254303 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 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