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

• ChemBase编号: 311107
• 分子式: C12H18N2OS
• 平均质量: 238.34912
• 单一同位素质量: 238.11398421
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1c(N)sc2c1CCCCC2
• InChI: InChI=1S/C12H18N2OS/c1-2-14-12(15)10-8-6-4-3-5-7-9(8)16-11(10)13/h2-7,13H2,1H3,(H,14,15)
• InChIKey: OAPRCRIUXLGPCE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 301321-98-2
• MDL号: MFCD00782478

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2011442
• LogD (pH = 7.4): 3.2011445
• Log P: 3.2011445
• 摩尔折射率: 67.7691 cm^3
• 极化性: 24.971869 Å^3
• 极化表面积: 55.12 Å^2