N-[2-(4-methoxyphenyl)ethyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 212049
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H25NO5/c1-14-16(3)30-22-13-23-20(11-19(14)22)15(2)21(25(28)31-23)12-24(27)26-10-9-17-5-7-18(29-4)8-6-17/h5-8,11,13H,9-10,12H2,1-4H3,(H,26,27)
• InChIKey: JRHJICCQRWVEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164267959
• PubChem CID: 4839696

理论计算性质

• Acid pKa: 14.698741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7469342
• LogD (pH = 7.4): 3.7469342
• Log P: 3.7469342
• 摩尔折射率: 118.0358 cm^3
• 极化性: 46.12508 Å^3
• 极化表面积: 77.77 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