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

• ChemBase编号: 195040
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H23NO6/c1-9(2)16(18(22)23)20-15(21)8-25-14-7-6-13-10(3)11(4)19(24)26-17(13)12(14)5/h6-7,9,16H,8H2,1-5H3,(H,20,21)(H,22,23)/t16-/m0/s1
• InChIKey: DRNIMTGBZBIVJQ-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250950
• PubChem CID: 1798642

理论计算性质

• Acid pKa: 3.4607313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63362086
• LogD (pH = 7.4): -0.7237321
• Log P: 2.6630144
• 摩尔折射率: 94.0697 cm^3
• 极化性: 36.4968 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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