(2S)-2-[(2S)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]propanoic acid

• ChemBase编号: 202530
• 分子式: C23H26N2O7
• 平均质量: 442.46174
• 单一同位素质量: 442.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H26N2O7/c1-10-14(5)31-18-9-19-17(8-16(10)18)11(2)15(23(30)32-19)6-7-20(26)24-12(3)21(27)25-13(4)22(28)29/h8-9,12-13H,6-7H2,1-5H3,(H,24,26)(H,25,27)(H,28,29)/t12-,13-/m0/s1
• InChIKey: IDWOUQWBYRONHF-STQMWFEESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258440
• PubChem CID: 6851223

理论计算性质

• Acid pKa: 3.8446476
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.18717518
• LogD (pH = 7.4): -1.3950484
• Log P: 1.8462684
• 摩尔折射率: 114.6819 cm^3
• 极化性: 45.001743 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