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

• ChemBase编号: 26641
• 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)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C17H19ClN2OS/c18-11-7-9-12(10-8-11)20-17(21)15-13-5-3-1-2-4-6-14(13)22-16(15)19/h7-10H,1-6,19H2,(H,20,21)
• InChIKey: QHOPHYOIARLUHL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422679
• PubChem SID: 160989948
• PubChem CID: 17371644

理论计算性质

• Acid pKa: 11.422186
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.9105163
• LogD (pH = 7.4): 5.910479
• Log P: 5.910518
• 摩尔折射率: 93.9847 cm^3
• 极化性: 34.767227 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