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

• ChemBase编号: 82202
• 分子式: C15H14ClNO4S
• 平均质量: 339.79396
• 单一同位素质量: 339.03320661
• SMILES: N(c1c(c(cs1)c1ccccc1)C(=O)OC)C(=O)OCCCl
• Canonical SMILES: ClCCOC(=O)Nc1scc(c1C(=O)OC)c1ccccc1
• InChI: InChI=1S/C15H14ClNO4S/c1-20-14(18)12-11(10-5-3-2-4-6-10)9-22-13(12)17-15(19)21-8-7-16/h2-6,9H,7-8H2,1H3,(H,17,19)
• InChIKey: NFSQIHPHZKDJTI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01566410
• PubChem SID: 162069321
• PubChem CID: 2778225

理论计算性质

• Acid pKa: 11.071939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0918765
• LogD (pH = 7.4): 4.0917897
• Log P: 4.0918775
• 摩尔折射率: 85.3151 cm^3
• 极化性: 33.65248 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true