3-(2-chloroacetamido)-5-(4-methoxyphenyl)thiophene-2-carboxamide

• ChemBase编号: 81639
• 分子式: C14H13ClN2O3S
• 平均质量: 324.78262
• 单一同位素质量: 324.03354097
• SMILES: s1c(c(cc1c1ccc(cc1)OC)NC(=O)CCl)C(=O)N
• Canonical SMILES: ClCC(=O)Nc1cc(sc1C(=O)N)c1ccc(cc1)OC
• InChI: InChI=1S/C14H13ClN2O3S/c1-20-9-4-2-8(3-5-9)11-6-10(17-12(18)7-15)13(21-11)14(16)19/h2-6H,7H2,1H3,(H2,16,19)(H,17,18)
• InChIKey: QGSMHBSUKQMBJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00122334
• PubChem SID: 162068758
• PubChem CID: 2777558

理论计算性质

• Acid pKa: 11.493228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6480815
• LogD (pH = 7.4): 2.6480489
• Log P: 2.6480818
• 摩尔折射率: 83.026 cm^3
• 极化性: 32.0443 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true