methyl 2-{[(2-chloroethoxy)carbonyl]amino}-4-methylthiophene-3-carboxylate

• ChemBase编号: 82200
• 分子式: C10H12ClNO4S
• 平均质量: 277.72458
• 单一同位素质量: 277.01755655
• SMILES: N(c1c(c(cs1)C)C(=O)OC)C(=O)OCCCl
• Canonical SMILES: Cc1csc(c1C(=O)OC)NC(=O)OCCCl
• InChI: InChI=1S/C10H12ClNO4S/c1-6-5-17-8(7(6)9(13)15-2)12-10(14)16-4-3-11/h5H,3-4H2,1-2H3,(H,12,14)
• InChIKey: YENBDWOTBYXPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2-chloroethoxy)carbonyl]amino}-4-methylthiophene-3-carboxylate
• IUPAC传统名: methyl 2-{[(2-chloroethoxy)carbonyl]amino}-4-methylthiophene-3-carboxylate
• 别名: methyl 2-{[(2-chloroethoxy)carbonyl]amino}-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD01566408
• PubChem SID: 162069319
• PubChem CID: 2778222

理论计算性质

• Acid pKa: 11.08649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9580724
• LogD (pH = 7.4): 2.9579885
• Log P: 2.9580734
• 摩尔折射率: 65.2201 cm^3
• 极化性: 24.649586 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true