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

• ChemBase编号: 205384
• 分子式: C24H21NO6
• 平均质量: 419.42664
• 单一同位素质量: 419.1368874
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCC(=O)O)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC(=O)O
• InChI: InChI=1S/C24H21NO6/c1-13-16(8-9-21(26)25-12-22(27)28)24(29)31-19-11-20-18(10-17(13)19)23(14(2)30-20)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: XLQGUXKLRVKXBN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261294
• PubChem CID: 1772939

理论计算性质

• Acid pKa: 3.3026166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7674362
• LogD (pH = 7.4): -0.47772232
• Log P: 2.947827
• 摩尔折射率: 112.9856 cm^3
• 极化性: 45.551254 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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