(2S)-2-(4-hydroxyphenyl)-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid

• ChemBase编号: 206753
• 分子式: C25H23NO7
• 平均质量: 449.45262
• 单一同位素质量: 449.14745208
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)c1ccc(cc1)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N[C@@H](c1ccc(cc1)O)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H23NO7/c1-12-11-32-22-14(3)23-19(10-18(12)22)13(2)17(25(31)33-23)8-9-20(28)26-21(24(29)30)15-4-6-16(27)7-5-15/h4-7,10-11,21,27H,8-9H2,1-3H3,(H,26,28)(H,29,30)/t21-/m0/s1
• InChIKey: AQOFRUWLFYIEOR-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(4-hydroxyphenyl)-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid
• IUPAC传统名: (S)-(4-hydroxyphenyl)(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetic acid

登记号

• PubChem SID: 164262663
• PubChem CID: 1777096

理论计算性质

• Acid pKa: 3.2240133
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5059767
• LogD (pH = 7.4): 0.31610748
• Log P: 3.7607472
• 摩尔折射率: 119.1209 cm^3
• 极化性: 46.58749 Å^3
• 极化表面积: 126.07 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