(2S)-2-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}propanoic acid

• ChemBase编号: 208363
• 分子式: C24H21NO6
• 平均质量: 419.42664
• 单一同位素质量: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C24H21NO6/c1-12-4-6-15(7-5-12)19-11-30-20-10-21-16(8-18(19)20)13(2)17(24(29)31-21)9-22(26)25-14(3)23(27)28/h4-8,10-11,14H,9H2,1-3H3,(H,25,26)(H,27,28)/t14-/m0/s1
• InChIKey: TVPMVMKMEIGGDH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}propanoic acid
• IUPAC传统名: (2S)-2-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetamido}propanoic acid

登记号

• PubChem SID: 164264273
• PubChem CID: 6851332

理论计算性质

• Acid pKa: 3.321812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.223745
• LogD (pH = 7.4): -0.035506483
• Log P: 3.3858829
• 摩尔折射率: 112.77 cm^3
• 极化性: 45.551952 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 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