N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 211382
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCc2c(=O)oc3c(c2C)ccc(c3)O)ccc1OC
• InChI: InChI=1S/C23H25NO6/c1-14-17-6-5-16(25)13-20(17)30-23(27)18(14)7-9-22(26)24-11-10-15-4-8-19(28-2)21(12-15)29-3/h4-6,8,12-13,25H,7,9-11H2,1-3H3,(H,24,26)
• InChIKey: LBBJYGWZKHOVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide

登记号

• PubChem SID: 164267292
• PubChem CID: 6217151

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8558798
• LogD (pH = 7.4): 2.7067919
• Log P: 2.8581603
• 摩尔折射率: 112.0489 cm^3
• 极化性: 43.206566 Å^3
• 极化表面积: 94.09 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