4-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

• ChemBase编号: 206940
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCCCC(=O)O)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCCCC(=O)O
• InChI: InChI=1S/C26H25NO6/c1-15-18(10-11-23(28)27-12-6-9-24(29)30)26(31)33-21-14-22-20(13-19(15)21)25(16(2)32-22)17-7-4-3-5-8-17/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: IOIFJEOZTHIEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
• IUPAC传统名: 4-(3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)butanoic acid

登记号

• PubChem SID: 164262850
• PubChem CID: 1777629

理论计算性质

• Acid pKa: 4.381307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.324634
• LogD (pH = 7.4): 0.57115126
• Log P: 3.473501
• 摩尔折射率: 122.44 cm^3
• 极化性: 49.235664 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 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