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

• ChemBase编号: 201788
• 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)CCCC)ccc(c2C)OCC(=O)NCCC(=O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-3-4-5-13-10-18(24)26-19-12(2)15(7-6-14(13)19)25-11-16(21)20-9-8-17(22)23/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: XGWMVFASBDHWOQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257698
• PubChem CID: 1762181

理论计算性质

• Acid pKa: 3.6110888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4972634
• LogD (pH = 7.4): -0.95721465
• Log P: 2.3819232
• 摩尔折射率: 94.7255 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