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

• ChemBase编号: 202020
• 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)OC)C)CCC(=O)NCCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)NCCC(=O)O)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C18H21NO6/c1-10-12-4-6-14(24-3)11(2)17(12)25-18(23)13(10)5-7-15(20)19-9-8-16(21)22/h4,6H,5,7-9H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: XFDHVUOUAMOFKP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257930
• PubChem CID: 1762836

理论计算性质

• Acid pKa: 3.8360817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1326939
• LogD (pH = 7.4): -1.7107693
• Log P: 1.5346799
• 摩尔折射率: 90.0624 cm^3
• 极化性: 34.666798 Å^3
• 极化表面积: 101.93 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