methyl 4-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]benzoate

• ChemBase编号: 214327
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H21NO6/c1-13-17-9-8-16(27-2)12-19(17)29-22(26)18(13)10-11-20(24)23-15-6-4-14(5-7-15)21(25)28-3/h4-9,12H,10-11H2,1-3H3,(H,23,24)
• InChIKey: PRKIAYHOGDVNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]benzoate
• IUPAC传统名: methyl 4-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamido]benzoate

登记号

• PubChem SID: 164270237
• PubChem CID: 4869842

理论计算性质

• Acid pKa: 13.416776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.327308
• LogD (pH = 7.4): 3.3273075
• Log P: 3.327308
• 摩尔折射率: 107.8209 cm^3
• 极化性: 40.817017 Å^3
• 极化表面积: 90.93 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