4-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid

• ChemBase编号: 199902
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCCC(=O)O)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-10-11(2)17(22)24-14-8-12(5-6-13(10)14)23-9-15(19)18-7-3-4-16(20)21/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: XIMGYEOAJWRIJF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255812
• PubChem CID: 1756588

理论计算性质

• Acid pKa: 3.8013215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48191184
• LogD (pH = 7.4): -2.0427678
• Log P: 1.2190075
• 摩尔折射率: 84.9934 cm^3
• 极化性: 32.90867 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