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

• ChemBase编号: 216673
• 分子式: C23H26N2O7
• 平均质量: 442.46174
• 单一同位素质量: 442.17400118
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)c(co3)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C23H26N2O7/c1-10(2)20(22(28)29)25-17(27)8-24-16(26)7-14-13(5)19-15(32-23(14)30)6-11(3)18-12(4)9-31-21(18)19/h6,9-10,20H,7-8H2,1-5H3,(H,24,26)(H,25,27)(H,28,29)/t20-/m0/s1
• InChIKey: DSYQHULBTONMTI-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272583
• PubChem CID: 16406923

理论计算性质

• Acid pKa: 3.80499
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.33691415
• LogD (pH = 7.4): -1.2257956
• Log P: 2.0342908
• 摩尔折射率: 114.4741 cm^3
• 极化性: 45.0048 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 7
• 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