2-amino-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 311108
• 分子式: C11H16N2OS
• 平均质量: 224.32254
• 单一同位素质量: 224.09833414
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(N)sc2c1CCC(C2)C
• InChI: InChI=1S/C11H16N2OS/c1-6-3-4-7-8(5-6)15-10(12)9(7)11(14)13-2/h6H,3-5,12H2,1-2H3,(H,13,14)
• InChIKey: QSNVWRLYRPWEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-amino-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• CAS号: 915920-53-5
• MDL号: MFCD00782330

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6867867
• LogD (pH = 7.4): 2.686787
• Log P: 2.686787
• 摩尔折射率: 62.9681 cm^3
• 极化性: 23.137657 Å^3
• 极化表面积: 55.12 Å^2