(2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid

• ChemBase编号: 201199
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-14(2)22(24(28)29)26-21(27)13-31-20-11-10-18-15(3)19(12-17-8-6-5-7-9-17)25(30)32-23(18)16(20)4/h5-11,14,22H,12-13H2,1-4H3,(H,26,27)(H,28,29)/t22-/m0/s1
• InChIKey: ZBHYAQOBUPPMOP-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-methylbutanoic acid

登记号

• PubChem SID: 164257109
• PubChem CID: 1759277

理论计算性质

• Acid pKa: 3.4598477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2111456
• LogD (pH = 7.4): 0.85439324
• Log P: 4.241387
• 摩尔折射率: 118.7657 cm^3
• 极化性: 46.04352 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