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

• ChemBase编号: 201381
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCCCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-10-12-5-7-14(20)11(2)17(12)25-18(24)13(10)6-8-15(21)19-9-3-4-16(22)23/h5,7,20H,3-4,6,8-9H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: JZRLVDROILCJCH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257291
• PubChem CID: 5909942

理论计算性质

• Acid pKa: 4.3812447
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5277618
• LogD (pH = 7.4): -1.2854759
• Log P: 1.6774471
• 摩尔折射率: 90.3351 cm^3
• 极化性: 34.59816 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 7
• 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