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

• ChemBase编号: 225204
• 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)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC
• InChI: InChI=1S/C22H21NO6/c1-13-10-21(25)29-19-12-18(27-2)15(11-17(13)19)6-9-20(24)23-16-7-4-14(5-8-16)22(26)28-3/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,23,24)
• InChIKey: QIDJQSVLJFVOAQ-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-6-yl)propanamido]benzoate
• IUPAC传统名: methyl 4-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamido]benzoate

登记号

• PubChem SID: 164281114
• PubChem CID: 56723755

理论计算性质

• Acid pKa: 13.416863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4451787
• LogD (pH = 7.4): 3.4451783
• Log P: 3.4451787
• 摩尔折射率: 108.505 cm^3
• 极化性: 40.814774 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