(2S)-3-methyl-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid

• ChemBase编号: 216624
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)C(C)C)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H23NO6/c1-9(2)18(20(24)25)22-15(23)7-13-12(5)17-14(28-21(13)26)6-10(3)16-11(4)8-27-19(16)17/h6,8-9,18H,7H2,1-5H3,(H,22,23)(H,24,25)/t18-/m0/s1
• InChIKey: GXCHUCIRKWIGNA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)butanoic acid

登记号

• PubChem SID: 164272534
• PubChem CID: 8016229

理论计算性质

• Acid pKa: 4.112592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7378418
• LogD (pH = 7.4): 0.048592534
• Log P: 3.139574
• 摩尔折射率: 101.6706 cm^3
• 极化性: 40.078453 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