N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamide

• ChemBase编号: 218380
• 分子式: C26H22N2O5
• 平均质量: 442.46328
• 单一同位素质量: 442.15287181
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1ccc3c(c1)oc(=O)c1c3cccc1)c[nH]2
• InChI: InChI=1S/C26H22N2O5/c1-31-17-7-9-23-22(12-17)16(14-28-23)10-11-27-25(29)15-32-18-6-8-20-19-4-2-3-5-21(19)26(30)33-24(20)13-18/h2-9,12-14,28H,10-11,15H2,1H3,(H,27,29)
• InChIKey: FJXJOYBEOLGHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-({6-oxobenzo[c]chromen-3-yl}oxy)acetamide

登记号

• PubChem SID: 164274290
• PubChem CID: 16408348

理论计算性质

• Acid pKa: 14.736179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.616598
• LogD (pH = 7.4): 3.616598
• Log P: 3.616598
• 摩尔折射率: 123.1231 cm^3
• 极化性: 49.679256 Å^3
• 极化表面积: 89.65 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