2-(2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase编号: 200711
• 分子式: C24H24N2O7
• 平均质量: 452.45656
• 单一同位素质量: 452.15835112
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O)C)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C24H24N2O7/c1-14-17-8-9-19(32-13-21(28)25-11-20(27)26-12-22(29)30)15(2)23(17)33-24(31)18(14)10-16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)
• InChIKey: BAOJBTRCRJYECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC传统名: (2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)acetic acid

登记号

• PubChem SID: 164256621
• PubChem CID: 1758688

理论计算性质

• Acid pKa: 3.347036
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.45828512
• LogD (pH = 7.4): -1.7358713
• Log P: 1.6798443
• 摩尔折射率: 118.0797 cm^3
• 极化性: 45.46481 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