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

• ChemBase编号: 194969
• 分子式: C23H22N2O7
• 平均质量: 438.42998
• 单一同位素质量: 438.14270105
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCC(=O)NCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C23H22N2O7/c1-14-17-8-7-16(31-13-21(27)24-11-20(26)25-12-22(28)29)10-19(17)32-23(30)18(14)9-15-5-3-2-4-6-15/h2-8,10H,9,11-13H2,1H3,(H,24,27)(H,25,26)(H,28,29)
• InChIKey: TUPPGOJYEFCQBD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250879
• PubChem CID: 1798530

理论计算性质

• Acid pKa: 3.3299193
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9880024
• LogD (pH = 7.4): -2.2531803
• Log P: 1.166423
• 摩尔折射率: 113.0385 cm^3
• 极化性: 43.705345 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 9
• 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