2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamido]acetic acid

• ChemBase编号: 201132
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N(CC(=O)O)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N(CC(=O)O)C
• InChI: InChI=1S/C18H21NO6/c1-10-12-5-7-14(24-4)11(2)17(12)25-18(23)13(10)6-8-15(20)19(3)9-16(21)22/h5,7H,6,8-9H2,1-4H3,(H,21,22)
• InChIKey: WRKUADQVMUHMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamido]acetic acid
• IUPAC传统名: [3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-methylpropanamido]acetic acid

登记号

• PubChem SID: 164257042
• PubChem CID: 908738

理论计算性质

• Acid pKa: 3.4984205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47186875
• LogD (pH = 7.4): -1.8545191
• Log P: 1.5213432
• 摩尔折射率: 90.2597 cm^3
• 极化性: 34.666798 Å^3
• 极化表面积: 93.14 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