(2S)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}propanoic acid

• ChemBase编号: 191810
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)C)cc(c2)C
• InChI: InChI=1S/C18H21NO6/c1-4-5-12-8-16(21)25-14-7-10(2)6-13(17(12)14)24-9-15(20)19-11(3)18(22)23/h6-8,11H,4-5,9H2,1-3H3,(H,19,20)(H,22,23)/t11-/m0/s1
• InChIKey: HEYHSWAOCOLNIY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}propanoic acid
• IUPAC传统名: (2S)-2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}propanoic acid

登记号

• PubChem SID: 164247720
• PubChem CID: 905961

理论计算性质

• Acid pKa: 3.0784197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12149622
• LogD (pH = 7.4): -1.1954035
• Log P: 2.269106
• 摩尔折射率: 89.919 cm^3
• 极化性: 34.666462 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