2-{2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]acetamido}acetic acid

• ChemBase编号: 202779
• 分子式: C17H17ClN2O7
• 平均质量: 396.77908
• 单一同位素质量: 396.07242857
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H17ClN2O7/c1-8-9(2-3-14(22)19-6-15(23)20-7-16(24)25)17(26)27-13-5-12(21)11(18)4-10(8)13/h4-5,21H,2-3,6-7H2,1H3,(H,19,22)(H,20,23)(H,24,25)
• InChIKey: SSZVGMXOKPZNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]acetamido}acetic acid
• IUPAC传统名: {2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]acetamido}acetic acid

登记号

• PubChem SID: 164258689
• PubChem CID: 5914643

理论计算性质

• Acid pKa: 3.705779
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.7296339
• LogD (pH = 7.4): -4.3249574
• Log P: 0.13711315
• 摩尔折射率: 93.4478 cm^3
• 极化性: 36.10609 Å^3
• 极化表面积: 142.03 Å^2
• 可自由旋转的化学键: 7
• 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