3-(2-chloroacetamido)-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxamide

• ChemBase编号: 81731
• 分子式: C17H19ClN2O2S
• 平均质量: 350.86296
• 单一同位素质量: 350.08557654
• SMILES: s1c(c(cc1c1ccc(cc1)CC(C)C)NC(=O)CCl)C(=O)N
• Canonical SMILES: ClCC(=O)Nc1cc(sc1C(=O)N)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C17H19ClN2O2S/c1-10(2)7-11-3-5-12(6-4-11)14-8-13(20-15(21)9-18)16(23-14)17(19)22/h3-6,8,10H,7,9H2,1-2H3,(H2,19,22)(H,20,21)
• InChIKey: OWHJXDLFXNGAEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloroacetamido)-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxamide
• IUPAC传统名: 3-(2-chloroacetamido)-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxamide
• 别名: 3-[(2-chloroacetyl)amino]-5-(4-isobutylphenyl)thiophene-2-carboxamide

登记号

• MDL号: MFCD01566334
• PubChem SID: 162068850
• PubChem CID: 2777686

理论计算性质

• Acid pKa: 11.492987
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4953303
• LogD (pH = 7.4): 4.495298
• Log P: 4.495331
• 摩尔折射率: 95.3546 cm^3
• 极化性: 36.772923 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true