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

• ChemBase编号: 206599
• 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(c(o1)C)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C26H25NO6/c1-13(2)24(25(29)30)27-22(28)11-18-14(3)17-10-19-21(12-20(17)33-26(18)31)32-15(4)23(19)16-8-6-5-7-9-16/h5-10,12-13,24H,11H2,1-4H3,(H,27,28)(H,29,30)/t24-/m0/s1
• InChIKey: AVIBNPAURSHTAY-DEOSSOPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262509
• PubChem CID: 1776083

理论计算性质

• Acid pKa: 3.4789732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9476331
• LogD (pH = 7.4): 0.5779577
• Log P: 3.959518
• 摩尔折射率: 121.8741 cm^3
• 极化性: 49.23561 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