methyl 2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]benzoate

• ChemBase编号: 220705
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC
• InChI: InChI=1S/C22H21NO6/c1-13-10-21(25)29-19-12-18(27-2)14(11-16(13)19)8-9-20(24)23-17-7-5-4-6-15(17)22(26)28-3/h4-7,10-12H,8-9H2,1-3H3,(H,23,24)
• InChIKey: VLTZPGACPVAGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]benzoate
• IUPAC传统名: methyl 2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamido]benzoate

登记号

• PubChem SID: 164276615
• PubChem CID: 42506720

理论计算性质

• Acid pKa: 12.421914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0951786
• LogD (pH = 7.4): 4.095175
• Log P: 4.0951786
• 摩尔折射率: 108.505 cm^3
• 极化性: 40.816677 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