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

• ChemBase编号: 200704
• 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)OC)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H18N2O7/c1-9-11-4-3-10(25-2)5-13(11)26-17(24)12(9)6-14(20)18-7-15(21)19-8-16(22)23/h3-5H,6-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: MSNODDKZXITETF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256614
• PubChem CID: 1758673

理论计算性质

• Acid pKa: 3.5949337
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.665851
• LogD (pH = 7.4): -4.110412
• Log P: -0.76560616
• 摩尔折射率: 88.5243 cm^3
• 极化性: 34.205963 Å^3
• 极化表面积: 131.03 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