methyl 4-{[2-(5-acetylthiophen-3-yl)acetamido]methyl}benzoate

• ChemBase编号: 591438
• 分子式: C17H17NO4S
• 平均质量: 331.38618
• 单一同位素质量: 331.08782903
• SMILES: c1(scc(c1)CC(=O)NCc1ccc(C(=O)OC)cc1)C(=O)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H17NO4S/c1-11(19)15-7-13(10-23-15)8-16(20)18-9-12-3-5-14(6-4-12)17(21)22-2/h3-7,10H,8-9H2,1-2H3,(H,18,20)
• InChIKey: ZDVKXKNUKPXFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(5-acetylthiophen-3-yl)acetamido]methyl}benzoate
• IUPAC传统名: methyl 4-{[2-(5-acetylthiophen-3-yl)acetamido]methyl}benzoate
• 别名: methyl 4-({[(5-acetyl-3-thienyl)acetyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.497837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2262065
• LogD (pH = 7.4): 2.2262065
• Log P: 2.2262065
• 摩尔折射率: 88.0151 cm^3
• 极化性: 33.511154 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.21
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6