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

• ChemBase编号: 199187
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C22H29NO6/c1-5-6-7-15-11-20(25)29-21-14(4)18(9-8-16(15)21)28-12-19(24)23-17(22(26)27)10-13(2)3/h8-9,11,13,17H,5-7,10,12H2,1-4H3,(H,23,24)(H,26,27)/t17-/m0/s1
• InChIKey: JYOHAGCELNGXAC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}-4-methylpentanoic acid

登记号

• PubChem SID: 164255097
• PubChem CID: 1754580

理论计算性质

• Acid pKa: 3.542436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.016943
• LogD (pH = 7.4): 0.6055115
• Log P: 3.967785
• 摩尔折射率: 108.1936 cm^3
• 极化性: 41.995766 Å^3
• 极化表面积: 101.93 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds