methyl 3-{4-chloro-2-[3-(chloromethyl)benzamido]phenoxy}thiophene-2-carboxylate

• ChemBase编号: 81735
• 分子式: C20H15Cl2NO4S
• 平均质量: 436.3084
• 单一同位素质量: 435.00988433
• SMILES: N(c1c(ccc(c1)Cl)Oc1c(C(=O)OC)scc1)C(=O)c1cccc(c1)CCl
• Canonical SMILES: ClCc1cccc(c1)C(=O)Nc1cc(Cl)ccc1Oc1ccsc1C(=O)OC
• InChI: InChI=1S/C20H15Cl2NO4S/c1-26-20(25)18-17(7-8-28-18)27-16-6-5-14(22)10-15(16)23-19(24)13-4-2-3-12(9-13)11-21/h2-10H,11H2,1H3,(H,23,24)
• InChIKey: VETPEOWHBJNQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-chloro-2-[3-(chloromethyl)benzamido]phenoxy}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{4-chloro-2-[3-(chloromethyl)benzamido]phenoxy}thiophene-2-carboxylate
• 别名: methyl 3-(4-chloro-2-{[3-(chloromethyl)benzoyl]amino}phenoxy)thiophene-2-carboxylate

登记号

• MDL号: MFCD01570168
• PubChem SID: 162068854
• PubChem CID: 2777693

理论计算性质

• Acid pKa: 9.689537
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.673036
• LogD (pH = 7.4): 5.67095
• Log P: 5.673063
• 摩尔折射率: 111.4192 cm^3
• 极化性: 41.970764 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: false