3-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase编号: 201725
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-9-11-3-5-13(19)10(2)16(11)24-17(23)12(9)4-6-14(20)18-8-7-15(21)22/h3,5,19H,4,6-8H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: HQESFGWLLUEBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC传统名: 3-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]propanoic acid

登记号

• PubChem SID: 164257635
• PubChem CID: 5893068

理论计算性质

• Acid pKa: 3.8371587
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.27834913
• LogD (pH = 7.4): -1.9167106
• Log P: 1.3887858
• 摩尔折射率: 85.5801 cm^3
• 极化性: 32.769493 Å^3
• 极化表面积: 112.93 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