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

• ChemBase编号: 200851
• 分子式: C19H22N2O7
• 平均质量: 390.38718
• 单一同位素质量: 390.14270105
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H22N2O7/c1-10-12-4-6-14(27-3)11(2)18(12)28-19(26)13(10)5-7-15(22)20-8-16(23)21-9-17(24)25/h4,6H,5,7-9H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: PIUMQQNFLDXJQB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256761
• PubChem CID: 1805767

理论计算性质

• Acid pKa: 3.7071037
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.599565
• LogD (pH = 7.4): -3.1102183
• Log P: 0.19238392
• 摩尔折射率: 98.1665 cm^3
• 极化性: 37.78275 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 8
• 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