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

• ChemBase编号: 207722
• 分子式: C21H25NO8
• 平均质量: 419.4251
• 单一同位素质量: 419.15801677
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCC(=O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C21H25NO8/c1-3-4-5-13-10-19(26)30-20-12(2)16(8-6-14(13)20)29-11-17(23)22-15(21(27)28)7-9-18(24)25/h6,8,10,15H,3-5,7,9,11H2,1-2H3,(H,22,23)(H,24,25)(H,27,28)/t15-/m0/s1
• InChIKey: BXPINNBJLNOEOY-HNNXBMFYSA-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}pentanedioic acid
• IUPAC传统名: (2S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}pentanedioic acid

登记号

• PubChem SID: 164263632
• PubChem CID: 1780695

理论计算性质

• Acid pKa: 3.0697548
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6914586
• LogD (pH = 7.4): -4.373059
• Log P: 2.360524
• 摩尔折射率: 105.3104 cm^3
• 极化性: 40.774986 Å^3
• 极化表面积: 139.23 Å^2
• 可自由旋转的化学键: 11
• 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