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

• ChemBase编号: 211593
• 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)OC)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C22H23NO5/c1-14-18-9-8-17(27-3)12-20(18)28-22(25)19(14)13-21(24)23-11-10-15-4-6-16(26-2)7-5-15/h4-9,12H,10-11,13H2,1-3H3,(H,23,24)
• InChIKey: RKFDGRUDQLIVMQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267503
• PubChem CID: 4838679

理论计算性质

• Acid pKa: 14.680115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.717157
• LogD (pH = 7.4): 2.717157
• Log P: 2.717157
• 摩尔折射率: 105.467 cm^3
• 极化性: 40.746067 Å^3
• 极化表面积: 73.86 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