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

• ChemBase编号: 195140
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H25NO6/c1-5-6-13-9-17(23)27-19-12(4)15(8-7-14(13)19)26-10-16(22)21-18(11(2)3)20(24)25/h7-9,11,18H,5-6,10H2,1-4H3,(H,21,22)(H,24,25)/t18-/m0/s1
• InChIKey: GSCKMYUEKWTRFP-SFHVURJKSA-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]acetamido}butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}butanoic acid

登记号

• PubChem SID: 164251050
• PubChem CID: 1798785

理论计算性质

• Acid pKa: 3.4617176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1281542
• LogD (pH = 7.4): -0.22986884
• Log P: 3.1566012
• 摩尔折射率: 98.9146 cm^3
• 极化性: 38.32873 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