(2S)-3-methyl-2-(2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid

• ChemBase编号: 206670
• 分子式: C21H26N2O7
• 平均质量: 418.44034
• 单一同位素质量: 418.17400118
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O7/c1-4-5-13-8-19(26)30-16-9-14(6-7-15(13)16)29-11-18(25)22-10-17(24)23-20(12(2)3)21(27)28/h6-9,12,20H,4-5,10-11H2,1-3H3,(H,22,25)(H,23,24)(H,27,28)/t20-/m0/s1
• InChIKey: XMKHWSPYDQLNOQ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-(2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-(2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamido}acetamido)butanoic acid

登记号

• PubChem SID: 164262580
• PubChem CID: 1776805

理论计算性质

• Acid pKa: 3.5974946
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.35987788
• LogD (pH = 7.4): -1.8060244
• Log P: 1.5378966
• 摩尔折射率: 106.6769 cm^3
• 极化性: 41.507305 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 10
• 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