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

• ChemBase编号: 204030
• 分子式: C28H28N2O7
• 平均质量: 504.53112
• 单一同位素质量: 504.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C28H28N2O7/c1-14(2)26(27(33)34)30-24(32)13-29-23(31)11-19-15(3)18-10-20-22(12-21(18)37-28(19)35)36-16(4)25(20)17-8-6-5-7-9-17/h5-10,12,14,26H,11,13H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t26-/m0/s1
• InChIKey: VSDVBHKQJAQVAW-SANMLTNESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259940
• PubChem CID: 1767577

理论计算性质

• Acid pKa: 3.80499
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1568581
• LogD (pH = 7.4): -0.40585217
• Log P: 2.8542347
• 摩尔折射率: 134.6776 cm^3
• 极化性: 54.130165 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds