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

• ChemBase编号: 204404
• 分子式: C16H15ClN2O7
• 平均质量: 382.7525
• 单一同位素质量: 382.05677851
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H15ClN2O7/c1-7-8-2-10(17)11(20)4-12(8)26-16(25)9(7)3-13(21)18-5-14(22)19-6-15(23)24/h2,4,20H,3,5-6H2,1H3,(H,18,21)(H,19,22)(H,23,24)
• InChIKey: PGCZVTQDTCKHKJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260314
• PubChem CID: 5912179

理论计算性质

• 摩尔折射率: 88.8468 cm^3
• 极化性: 34.2908 Å^3
• 极化表面积: 142.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.5938888
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.2839293
• LogD (pH = 7.4): -4.819176
• Log P: -0.3074555

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds