2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-2-phenylacetic acid

• ChemBase编号: 184221
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NC(C(=O)O)c1ccccc1)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2C)C)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H19NO6/c1-12-10-18(23)28-17-11-15(8-9-16(12)17)27-13(2)20(24)22-19(21(25)26)14-6-4-3-5-7-14/h3-11,13,19H,1-2H3,(H,22,24)(H,25,26)
• InChIKey: KKGJKNOQCPDVMW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240131
• PubChem CID: 3768042

理论计算性质

• Acid pKa: 3.311051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6306139
• LogD (pH = 7.4): -0.62076694
• Log P: 2.8029766
• 摩尔折射率: 100.0337 cm^3
• 极化性: 38.77041 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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