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

• ChemBase编号: 220444
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C22H23NO5/c1-14-18-8-5-16(24)13-20(18)28-22(26)19(14)9-10-21(25)23-12-11-15-3-6-17(27-2)7-4-15/h3-8,13,24H,9-12H2,1-2H3,(H,23,25)
• InChIKey: COIJMQUSCWNHPX-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-[2-(4-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide

登记号

• PubChem SID: 164276354
• PubChem CID: 6235887

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.013551
• LogD (pH = 7.4): 2.864463
• Log P: 3.0158315
• 摩尔折射率: 105.5857 cm^3
• 极化性: 40.675175 Å^3
• 极化表面积: 84.86 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