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

• ChemBase编号: 26537
• 分子式: C15H16N2OS
• 平均质量: 272.36534
• 单一同位素质量: 272.09833414
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)Nc1ccccc1
• InChI: InChI=1S/C15H16N2OS/c16-14-13(11-8-4-5-9-12(11)19-14)15(18)17-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,16H2,(H,17,18)
• InChIKey: LQUUHYBNHKLHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-amino-N-phenyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide; 2-Amino-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD00425447
• PubChem SID: 160989844
• PubChem CID: 958677

理论计算性质

• Acid pKa: 11.845005
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4173346
• LogD (pH = 7.4): 4.417321
• Log P: 4.417336
• 摩尔折射率: 79.9779 cm^3
• 极化性: 29.209255 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: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false