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

• ChemBase编号: 26643
• 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)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCCC2)Nc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN2OS/c18-12-8-5-6-9-13(12)20-17(21)15-11-7-3-1-2-4-10-14(11)22-16(15)19/h5-6,8-9H,1-4,7,10,19H2,(H,20,21)
• InChIKey: BKDKANJLEJQQRF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422681
• PubChem SID: 160989950
• PubChem CID: 17381088

理论计算性质

• Acid pKa: 10.537601
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.910513
• LogD (pH = 7.4): 5.910218
• Log P: 5.910518
• 摩尔折射率: 93.9847 cm^3
• 极化性: 34.783504 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