3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]propanamide

• ChemBase编号: 228185
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C24H25NO6/c1-14-18-9-11-21(30-4)15(2)23(18)31-24(28)19(14)10-12-22(27)25-13-20(26)16-5-7-17(29-3)8-6-16/h5-9,11H,10,12-13H2,1-4H3,(H,25,27)
• InChIKey: JCZYTDBFXCFVEB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284095
• PubChem CID: 71755301

理论计算性质

• Acid pKa: 12.762422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.894235
• LogD (pH = 7.4): 2.8942332
• Log P: 2.894235
• 摩尔折射率: 115.6433 cm^3
• 极化性: 44.419746 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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