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

• ChemBase编号: 26760
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1c(N)sc2c1CCCCCC2)OC
• InChI: InChI=1S/C19H24N2O3S/c1-23-12-9-10-15(24-2)14(11-12)21-19(22)17-13-7-5-3-4-6-8-16(13)25-18(17)20/h9-11H,3-8,20H2,1-2H3,(H,21,22)
• InChIKey: RPJPOXDHSOFGDV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03945374
• PubChem SID: 160990067
• PubChem CID: 3264776

理论计算性质

• Acid pKa: 10.53504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.991122
• LogD (pH = 7.4): 4.9908285
• Log P: 4.991131
• 摩尔折射率: 102.1063 cm^3
• 极化性: 37.945114 Å^3
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 4
• 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