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

• ChemBase编号: 200326
• 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)O)CCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C17H19NO6/c1-3-13(16(21)22)18-15(20)7-6-12-9(2)11-5-4-10(19)8-14(11)24-17(12)23/h4-5,8,13,19H,3,6-7H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: RFRWZPDOUDFVBI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256236
• PubChem CID: 5909404

理论计算性质

• Acid pKa: 3.5068903
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.25770482
• LogD (pH = 7.4): -1.7950501
• Log P: 1.7296383
• 摩尔折射率: 84.8574 cm^3
• 极化性: 32.84085 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 6
• 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