2-{2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetamido}acetic acid

• ChemBase编号: 200765
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C18H20N2O7/c1-9-11-3-5-13(21)10(2)17(11)27-18(26)12(9)4-6-14(22)19-7-15(23)20-8-16(24)25/h3,5,21H,4,6-8H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)
• InChIKey: LKODZTQYHDBBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetamido}acetic acid
• IUPAC传统名: {2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]acetamido}acetic acid

登记号

• PubChem SID: 164256675
• PubChem CID: 6061682

理论计算性质

• Acid pKa: 3.7070906
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.7462773
• LogD (pH = 7.4): -3.3166852
• Log P: 0.046489865
• 摩尔折射率: 93.6842 cm^3
• 极化性: 35.891026 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