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

• ChemBase编号: 199670
• 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)NCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-10-12-5-4-11(19)9-14(12)24-17(23)13(10)6-7-15(20)18-8-2-3-16(21)22/h4-5,9,19H,2-3,6-8H2,1H3,(H,18,20)(H,21,22)
• InChIKey: LCALZOVLJCVOJH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255580
• PubChem CID: 5912963

理论计算性质

• Acid pKa: 4.381132
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.012878789
• LogD (pH = 7.4): -1.8896925
• Log P: 1.1640257
• 摩尔折射率: 85.2939 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: 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