(2S)-3-methyl-2-[2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]butanoic acid

• ChemBase编号: 206689
• 分子式: C23H26N2O7
• 平均质量: 442.46174
• 单一同位素质量: 442.17400118
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H26N2O7/c1-10(2)19(22(28)29)25-18(27)8-24-17(26)7-16-12(4)15-6-14-11(3)9-31-20(14)13(5)21(15)32-23(16)30/h6,9-10,19H,7-8H2,1-5H3,(H,24,26)(H,25,27)(H,28,29)/t19-/m0/s1
• InChIKey: DABDOQOBTIEPOD-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-[2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-[2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]butanoic acid

登记号

• PubChem SID: 164262599
• PubChem CID: 1776886

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: 45.004242 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