3-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase编号: 197446
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NCCC(=O)O)C)cc2)C)C
• Canonical SMILES: OC(=O)CCNC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C17H19NO6/c1-9-10(2)17(22)24-14-8-12(4-5-13(9)14)23-11(3)16(21)18-7-6-15(19)20/h4-5,8,11H,6-7H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: RBXKLBIDWLOQPT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253356
• PubChem CID: 3668440

理论计算性质

• Acid pKa: 3.7713068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23080221
• LogD (pH = 7.4): -1.7762144
• Log P: 1.4991105
• 摩尔折射率: 84.7323 cm^3
• 极化性: 32.90852 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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