3-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}propanoic acid

• ChemBase编号: 192821
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NCCC(=O)O)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)NCCC(=O)O)C
• InChI: InChI=1S/C19H23NO6/c1-4-5-13-10-17(23)26-15-9-11(2)8-14(18(13)15)25-12(3)19(24)20-7-6-16(21)22/h8-10,12H,4-7H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: KCPXILCTWDXPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}propanoic acid
• IUPAC传统名: 3-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]propanamido}propanoic acid

登记号

• PubChem SID: 164248731
• PubChem CID: 3713875

理论计算性质

• Acid pKa: 3.743363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74920803
• LogD (pH = 7.4): -0.78136116
• Log P: 2.5061188
• 摩尔折射率: 94.6184 cm^3
• 极化性: 36.49682 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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