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

• ChemBase编号: 193423
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C18H21NO6/c1-9(2)16(17(21)22)19-15(20)8-24-12-5-6-13-10(3)11(4)18(23)25-14(13)7-12/h5-7,9,16H,8H2,1-4H3,(H,19,20)(H,21,22)/t16-/m0/s1
• InChIKey: PLXLRVAXHPNNEE-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249333
• PubChem CID: 906552

理论计算性质

• Acid pKa: 3.329192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.005524378
• LogD (pH = 7.4): -1.2701609
• Log P: 2.1495929
• 摩尔折射率: 89.0285 cm^3
• 极化性: 34.738014 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