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

• ChemBase编号: 198428
• 分子式: C24H21NO6
• 平均质量: 419.42664
• 单一同位素质量: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCCC(=O)O
• InChI: InChI=1S/C24H21NO6/c1-14-16-10-18-19(15-6-3-2-4-7-15)13-30-20(18)12-21(16)31-24(29)17(14)11-22(26)25-9-5-8-23(27)28/h2-4,6-7,10,12-13H,5,8-9,11H2,1H3,(H,25,26)(H,27,28)
• InChIKey: GHYZWSXMTYEYPS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254338
• PubChem CID: 1802345

理论计算性质

• Acid pKa: 3.8144512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1411299
• LogD (pH = 7.4): -0.4263163
• Log P: 2.829371
• 摩尔折射率: 112.6893 cm^3
• 极化性: 45.6307 Å^3
• 极化表面积: 105.84 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