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

• ChemBase编号: 199643
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C17H19NO6/c1-4-12(16(21)22)18-14(20)7-11-8(2)10-5-6-13(19)9(3)15(10)24-17(11)23/h5-6,12,19H,4,7H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: DGTCRFIPTQTOCR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255553
• PubChem CID: 5911605

理论计算性质

• Acid pKa: 3.4025977
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2874301
• LogD (pH = 7.4): -1.6655372
• Log P: 1.7984911
• 摩尔折射率: 85.2976 cm^3
• 极化性: 32.7694 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 5
• 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