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

• ChemBase编号: 201732
• 分子式: C25H23NO6
• 平均质量: 433.45322
• 单一同位素质量: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H23NO6/c1-13-15(3)31-20-12-21-19(11-18(13)20)14(2)17(25(30)32-21)9-10-22(27)26-23(24(28)29)16-7-5-4-6-8-16/h4-8,11-12,23H,9-10H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: ZPZLESKQJJSYLM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257642
• PubChem CID: 3715388

理论计算性质

• Acid pKa: 3.399582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6624639
• LogD (pH = 7.4): 0.34742528
• Log P: 3.7504525
• 摩尔折射率: 117.2485 cm^3
• 极化性: 45.963425 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