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

• ChemBase编号: 198796
• 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)CCC)ccc(c2C)OCC(=O)NCCCC(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-3-5-13-10-18(24)26-19-12(2)15(8-7-14(13)19)25-11-16(21)20-9-4-6-17(22)23/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: XKTMZCHHJCAZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}butanoic acid
• IUPAC传统名: 4-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}butanoic acid

登记号

• PubChem SID: 164254706
• PubChem CID: 1753541

理论计算性质

• Acid pKa: 3.823048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5460776
• LogD (pH = 7.4): -1.0256305
• Log P: 2.2260156
• 摩尔折射率: 94.8795 cm^3
• 极化性: 36.496902 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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