2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 213235
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C22H23NO5/c1-13-17-8-9-19(24)14(2)21(17)28-22(26)18(13)12-20(25)23-11-10-15-4-6-16(27-3)7-5-15/h4-9,24H,10-12H2,1-3H3,(H,23,25)
• InChIKey: NLCUPIZGQXQSPS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269145
• PubChem CID: 6236098

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0838485
• LogD (pH = 7.4): 3.0229123
• Log P: 3.0846841
• 摩尔折射率: 106.0259 cm^3
• 极化性: 40.600945 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