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

• ChemBase编号: 203519
• 分子式: C25H23NO7
• 平均质量: 449.45262
• 单一同位素质量: 449.14745208
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)O)c1ccc(cc1)O
• Canonical SMILES: O=C(NC(c1ccc(cc1)O)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H23NO7/c1-12-14(3)32-20-11-21-19(10-18(12)20)13(2)17(25(31)33-21)8-9-22(28)26-23(24(29)30)15-4-6-16(27)7-5-15/h4-7,10-11,23,27H,8-9H2,1-3H3,(H,26,28)(H,29,30)
• InChIKey: LCMMHNPAQKCQNF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259429
• PubChem CID: 3288169

理论计算性质

• Acid pKa: 3.2102757
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1791853
• LogD (pH = 7.4): -2.4939468E-4
• Log P: 3.4468873
• 摩尔折射率: 119.2294 cm^3
• 极化性: 46.58489 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