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

• ChemBase编号: 201092
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-10-12-4-3-11(23-2)9-14(12)24-17(22)13(10)5-6-15(19)18-8-7-16(20)21/h3-4,9H,5-8H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: MKRPZTCLKSRKFT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257002
• PubChem CID: 1759013

理论计算性质

• Acid pKa: 3.8321571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64990413
• LogD (pH = 7.4): -2.2260697
• Log P: 1.0212585
• 摩尔折射率: 85.0212 cm^3
• 极化性: 32.90919 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