2-(2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase编号: 197003
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCC(=O)NCC(=O)O)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCC(=O)NCC(=O)O)cc(c2)C
• InChI: InChI=1S/C18H20N2O7/c1-3-11-6-17(25)27-13-5-10(2)4-12(18(11)13)26-9-15(22)19-7-14(21)20-8-16(23)24/h4-6H,3,7-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: GCZJZWBLNHVJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC传统名: (2-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}acetamido)acetic acid

登记号

• PubChem SID: 164252913
• PubChem CID: 1750120

理论计算性质

• Acid pKa: 3.321535
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0119095
• LogD (pH = 7.4): -3.2709675
• Log P: 0.15048984
• 摩尔折射率: 93.6276 cm^3
• 极化性: 35.958096 Å^3
• 极化表面积: 131.03 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