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

• ChemBase编号: 196812
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H23NO6/c1-5-12-8-16(22)26-18-11(4)14(7-6-13(12)18)25-9-15(21)20-17(10(2)3)19(23)24/h6-8,10,17H,5,9H2,1-4H3,(H,20,21)(H,23,24)/t17-/m0/s1
• InChIKey: VDOKWIVLGJZAIF-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252722
• PubChem CID: 1749681

理论计算性质

• Acid pKa: 3.461828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68369156
• LogD (pH = 7.4): -0.6744065
• Log P: 2.7120326
• 摩尔折射率: 94.3136 cm^3
• 极化性: 36.496914 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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