2-(2-{[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}acetamido)acetic acid

• ChemBase编号: 223317
• 分子式: C17H19N3O6S
• 平均质量: 393.41426
• 单一同位素质量: 393.09945634
• SMILES: c1(sc(nc1C)c1cc(c(cc1)OC)OC)C(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(s1)C(=O)NCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C17H19N3O6S/c1-9-15(16(24)19-7-13(21)18-8-14(22)23)27-17(20-9)10-4-5-11(25-2)12(6-10)26-3/h4-6H,7-8H2,1-3H3,(H,18,21)(H,19,24)(H,22,23)
• InChIKey: SFYMYUPKFQTVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}acetamido)acetic acid
• IUPAC传统名: (2-{[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}acetamido)acetic acid

登记号

• PubChem SID: 164279227
• PubChem CID: 49652131

理论计算性质

• Acid pKa: 3.601265
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8443497
• LogD (pH = 7.4): -3.2911994
• Log P: 0.052292332
• 摩尔折射率: 106.5332 cm^3
• 极化性: 37.282322 Å^3
• 极化表面积: 126.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds