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

• ChemBase编号: 200474
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H25NO6/c1-3-7-21(25(29)30)27-24(28)11-10-17-15(2)18-12-19-20(16-8-5-4-6-9-16)14-32-22(19)13-23(18)33-26(17)31/h4-6,8-9,12-14,21H,3,7,10-11H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: PVZFLEMAYCYKHT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256384
• PubChem CID: 3591755

理论计算性质

• Acid pKa: 3.515025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3068597
• LogD (pH = 7.4): 0.9132661
• Log P: 4.284121
• 摩尔折射率: 121.4548 cm^3
• 极化性: 49.31546 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