2-{2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]acetamido}acetic acid

• ChemBase编号: 204445
• 分子式: C20H18N2O7
• 平均质量: 398.36612
• 单一同位素质量: 398.11140093
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2cccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C20H18N2O7/c1-11-15(28-10-17(24)21-8-16(23)22-9-18(25)26)7-6-13-12-4-2-3-5-14(12)20(27)29-19(11)13/h2-7H,8-10H2,1H3,(H,21,24)(H,22,23)(H,25,26)
• InChIKey: NNPWFEUIDMLFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]acetamido}acetic acid
• IUPAC传统名: {2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]acetamido}acetic acid

登记号

• PubChem SID: 164260355
• PubChem CID: 1768769

理论计算性质

• Acid pKa: 3.3430185
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5934618
• LogD (pH = 7.4): -2.868144
• Log P: 0.5484944
• 摩尔折射率: 100.1351 cm^3
• 极化性: 39.592045 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