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

• ChemBase编号: 26633
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1c(N)sc2c1CCCCC2
• InChI: InChI=1S/C17H20N2OS/c1-11-6-5-7-12(10-11)19-17(20)15-13-8-3-2-4-9-14(13)21-16(15)18/h5-7,10H,2-4,8-9,18H2,1H3,(H,19,20)
• InChIKey: ASHWMIIMDDBZNH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01176893
• PubChem SID: 160989940
• PubChem CID: 17385676

理论计算性质

• Acid pKa: 12.115022
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.3753247
• LogD (pH = 7.4): 5.3753185
• Log P: 5.375326
• 摩尔折射率: 89.6201 cm^3
• 极化性: 32.813236 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false