4-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}butanoic acid

• ChemBase编号: 207239
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NCCCC(=O)O)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C20H25NO6/c1-4-6-14-11-18(24)27-16-10-12(2)9-15(19(14)16)26-13(3)20(25)21-8-5-7-17(22)23/h9-11,13H,4-8H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: GPPCSJURVVPHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}butanoic acid
• IUPAC传统名: 4-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]propanamido}butanoic acid

登记号

• PubChem SID: 164263149
• PubChem CID: 3766647

理论计算性质

• Acid pKa: 3.9188678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2072655
• LogD (pH = 7.4): -0.40896127
• Log P: 2.79478
• 摩尔折射率: 99.3734 cm^3
• 极化性: 38.328648 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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