(2S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}butanoic acid

• ChemBase编号: 199012
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C21H27NO6/c1-6-7-14-10-17(23)28-19-12(4)16(9-8-15(14)19)27-13(5)20(24)22-18(11(2)3)21(25)26/h8-11,13,18H,6-7H2,1-5H3,(H,22,24)(H,25,26)/t13?,18-/m0/s1
• InChIKey: IPMQJGIHJMAQMC-UWBLVGDVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]propanamido}butanoic acid

登记号

• PubChem SID: 164254922
• PubChem CID: 16399311

理论计算性质

• Acid pKa: 3.5375812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.769849
• LogD (pH = 7.4): 0.36154655
• Log P: 3.7253654
• 摩尔折射率: 103.4085 cm^3
• 极化性: 40.161583 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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