2-amino-N-(3-chlorophenyl)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxamide

• ChemBase编号: 26642
• 分子式: C17H19ClN2OS
• 平均质量: 334.86356
• 单一同位素质量: 334.09066192
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C17H19ClN2OS/c18-11-6-5-7-12(10-11)20-17(21)15-13-8-3-1-2-4-9-14(13)22-16(15)19/h5-7,10H,1-4,8-9,19H2,(H,20,21)
• InChIKey: YDQDOBHYNADTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(3-chlorophenyl)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-(3-chlorophenyl)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxamide
• 别名: 2-Amino-N-(3-chlorophenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

登记号

• MDL号: MFCD03422680
• PubChem SID: 160989949
• PubChem CID: 17284977

理论计算性质

• Acid pKa: 11.084134
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.910516
• LogD (pH = 7.4): 5.910433
• Log P: 5.910518
• 摩尔折射率: 93.9847 cm^3
• 极化性: 34.771282 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