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

• ChemBase编号: 219872
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCc2c(=O)oc3c(c2C)ccc(c3)O)ccc1OC
• InChI: InChI=1S/C22H23NO6/c1-13-16-6-5-15(24)11-19(16)29-22(26)17(13)7-9-21(25)23-12-14-4-8-18(27-2)20(10-14)28-3/h4-6,8,10-11,24H,7,9,12H2,1-3H3,(H,23,25)
• InChIKey: CFUHPXYWQJUOJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275782
• PubChem CID: 6217070

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5672188
• LogD (pH = 7.4): 2.4181306
• Log P: 2.569499
• 摩尔折射率: 107.2939 cm^3
• 极化性: 41.367912 Å^3
• 极化表面积: 94.09 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