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

• ChemBase编号: 220203
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H21NO5/c1-13-17-8-5-15(23)11-19(17)27-21(25)18(13)9-10-20(24)22-12-14-3-6-16(26-2)7-4-14/h3-8,11,23H,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: XBUDUCSKCQDGLO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276113
• PubChem CID: 6236187

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.72489
• LogD (pH = 7.4): 2.5758018
• Log P: 2.7271702
• 摩尔折射率: 100.8307 cm^3
• 极化性: 38.834545 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 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