2-(2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase编号: 195186
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(OCC(=O)NCC(=O)NCC(=O)O)ccc2c1oc(=O)cc2CC
• InChI: InChI=1S/C18H20N2O7/c1-3-11-6-17(25)27-18-10(2)13(5-4-12(11)18)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: RPJHLBJYTWPBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC传统名: (2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)acetic acid

登记号

• PubChem SID: 164251096
• PubChem CID: 1798853

理论计算性质

• Acid pKa: 3.3477097
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9869977
• LogD (pH = 7.4): -3.2650704
• Log P: 0.15048984
• 摩尔折射率: 93.6276 cm^3
• 极化性: 35.958035 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