4-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}butanoic acid

• ChemBase编号: 199603
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCCCC(=O)O)C)C)C
• Canonical SMILES: CC(C(=O)NCCCC(=O)O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H23NO6/c1-10-11(2)19(24)26-17-12(3)15(8-7-14(10)17)25-13(4)18(23)20-9-5-6-16(21)22/h7-8,13H,5-6,9H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: HDHZUYKCECICBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}butanoic acid
• IUPAC传统名: 4-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}butanoic acid

登记号

• PubChem SID: 164255513
• PubChem CID: 3836898

理论计算性质

• Acid pKa: 3.9390552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73311836
• LogD (pH = 7.4): -0.89178336
• Log P: 2.301193
• 摩尔折射率: 94.5285 cm^3
• 极化性: 36.496655 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