2-amino-N-[(4-methylphenyl)methyl]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide

• ChemBase编号: 26614
• 分子式: C16H18N2OS
• 平均质量: 286.39192
• 单一同位素质量: 286.11398421
• SMILES: c1(c(sc2c1CCC2)N)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C16H18N2OS/c1-10-5-7-11(8-6-10)9-18-16(19)14-12-3-2-4-13(12)20-15(14)17/h5-8H,2-4,9,17H2,1H3,(H,18,19)
• InChIKey: YIDYBLOXRURHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(4-methylphenyl)methyl]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-[(4-methylphenyl)methyl]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• 别名: 2-Amino-N-(4-methylbenzyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

登记号

• MDL号: MFCD03422664
• PubChem SID: 160989921
• PubChem CID: 17379183

理论计算性质

• Acid pKa: 15.827298
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.193092
• LogD (pH = 7.4): 4.193094
• Log P: 4.193094
• 摩尔折射率: 83.4723 cm^3
• 极化性: 30.7855 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false