2-amino-N-methyl-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide

• ChemBase编号: 311101
• 分子式: C11H16N2OS
• 平均质量: 224.32254
• 单一同位素质量: 224.09833414
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(N)sc2c1CCCCC2
• InChI: InChI=1S/C11H16N2OS/c1-13-11(14)9-7-5-3-2-4-6-8(7)15-10(9)12/h2-6,12H2,1H3,(H,13,14)
• InChIKey: XQCOFFXMUSTGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-methyl-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide
• 别名: 2-amino-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

登记号

• CAS号: 301321-97-1
• MDL号: MFCD00782477

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8443363
• LogD (pH = 7.4): 2.8443365
• Log P: 2.8443365
• 摩尔折射率: 63.0205 cm^3
• 极化性: 23.137667 Å^3
• 极化表面积: 55.12 Å^2