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

• ChemBase编号: 198765
• 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(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H23NO6/c1-13(2)23(24(28)29)26-22(27)10-17-14(3)16-9-18-19(15-7-5-4-6-8-15)12-31-20(18)11-21(16)32-25(17)30/h4-9,11-13,23H,10H2,1-3H3,(H,26,27)(H,28,29)/t23-/m0/s1
• InChIKey: SKKBDNYUEIDNJX-QHCPKHFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254675
• PubChem CID: 1753453

理论计算性质

• Acid pKa: 3.4755478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7447823
• LogD (pH = 7.4): 0.37741065
• Log P: 3.7599566
• 摩尔折射率: 116.7244 cm^3
• 极化性: 47.47289 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