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

• ChemBase编号: 200484
• 分子式: C25H26N2O7
• 平均质量: 466.48314
• 单一同位素质量: 466.17400118
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCC(=O)NCC(=O)O)C)C)Cc1ccccc1
• Canonical SMILES: CC(C(=O)NCC(=O)NCC(=O)O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H26N2O7/c1-14-18-9-10-20(33-16(3)24(31)27-12-21(28)26-13-22(29)30)15(2)23(18)34-25(32)19(14)11-17-7-5-4-6-8-17/h4-10,16H,11-13H2,1-3H3,(H,26,28)(H,27,31)(H,29,30)
• InChIKey: QYJWXTPXHVPSMR-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]propanamido}acetamido)acetic acid
• IUPAC传统名: (2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}acetamido)acetic acid

登记号

• PubChem SID: 164256394
• PubChem CID: 3840178

理论计算性质

• Acid pKa: 3.4667547
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.22499587
• LogD (pH = 7.4): -1.1364515
• Log P: 2.2486086
• 摩尔折射率: 122.5736 cm^3
• 极化性: 47.297108 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