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

• ChemBase编号: 195557
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N[C@H](C(=O)O)C(C)C)C)cc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H23NO6/c1-9(2)16(18(22)23)20-17(21)12(5)25-13-6-7-14-10(3)11(4)19(24)26-15(14)8-13/h6-9,12,16H,1-5H3,(H,20,21)(H,22,23)/t12?,16-/m0/s1
• InChIKey: QQTMBJGUWXTVJY-INSVYWFGSA-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]propanamido}-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}-3-methylbutanoic acid

登记号

• PubChem SID: 164251467
• PubChem CID: 16398602

理论计算性质

• Acid pKa: 3.4151108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64524
• LogD (pH = 7.4): -0.68069065
• Log P: 2.7183573
• 摩尔折射率: 93.5224 cm^3
• 极化性: 36.568687 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

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