methyl (2S)-3-methyl-2-{2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}butanoate

• ChemBase编号: 180622
• 分子式: C23H23NO7
• 平均质量: 425.43122
• 单一同位素质量: 425.14745208
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@H](C(=O)OC)C(C)C)cc2)Oc1ccccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C23H23NO7/c1-14(2)21(23(27)28-3)24-20(25)13-29-16-9-10-17-18(11-16)30-12-19(22(17)26)31-15-7-5-4-6-8-15/h4-12,14,21H,13H2,1-3H3,(H,24,25)/t21-/m0/s1
• InChIKey: ADYVJDHMKGOKHI-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-{2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-{2-[(4-oxo-3-phenoxychromen-7-yl)oxy]acetamido}butanoate

登记号

• PubChem SID: 164236532
• PubChem CID: 1747490

理论计算性质

• Acid pKa: 11.415724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0436907
• LogD (pH = 7.4): 3.043654
• Log P: 3.043691
• 摩尔折射率: 111.1253 cm^3
• 极化性: 43.30455 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 9
• 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