methyl 4-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]benzoate

• ChemBase编号: 214153
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C23H23NO6/c1-13-17-9-11-19(28-3)14(2)21(17)30-23(27)18(13)10-12-20(25)24-16-7-5-15(6-8-16)22(26)29-4/h5-9,11H,10,12H2,1-4H3,(H,24,25)
• InChIKey: GVQQXTMHKZLCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]benzoate
• IUPAC传统名: methyl 4-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]benzoate

登记号

• PubChem SID: 164270063
• PubChem CID: 4869550

理论计算性质

• Acid pKa: 13.416776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8407292
• LogD (pH = 7.4): 3.8407288
• Log P: 3.8407292
• 摩尔折射率: 112.8621 cm^3
• 极化性: 42.579838 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: Rare Derivatives of Natural Compounds