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

• ChemBase编号: 199482
• 分子式: C17H18N2O7
• 平均质量: 362.33402
• 单一同位素质量: 362.11140093
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H18N2O7/c1-9-11-3-2-10(20)6-13(11)26-17(25)12(9)4-5-14(21)18-7-15(22)19-8-16(23)24/h2-3,6,20H,4-5,7-8H2,1H3,(H,18,21)(H,19,22)(H,23,24)
• InChIKey: GGQFAOLSSDZFAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255392
• PubChem CID: 6077995

理论计算性质

• Acid pKa: 3.7070668
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.2611604
• LogD (pH = 7.4): -3.920902
• Log P: -0.46693152
• 摩尔折射率: 88.643 cm^3
• 极化性: 34.138992 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