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

• ChemBase编号: 26718
• 分子式: C16H16Cl2N2OS
• 平均质量: 355.28204
• 单一同位素质量: 354.0360395
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)Nc1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1c(N)sc2c1CCCCC2)Cl
• InChI: InChI=1S/C16H16Cl2N2OS/c17-9-6-7-11(18)12(8-9)20-16(21)14-10-4-2-1-3-5-13(10)22-15(14)19/h6-8H,1-5,19H2,(H,20,21)
• InChIKey: LWYLJJWWXFUUIA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03944689
• PubChem SID: 160990025
• PubChem CID: 4514007

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: false
• Acid pKa: 9.765164
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.0699706
• LogD (pH = 7.4): 6.068218
• Log P: 6.0699944
• 摩尔折射率: 94.1885 cm^3
• 极化性: 34.85608 Å^3
• 极化表面积: 55.12 Å^2

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false