N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase编号: 218297
• 分子式: C28H24N2O4
• 平均质量: 452.50116
• 单一同位素质量: 452.17360726
• SMILES: c12oc(c(c(=O)c1cccc2C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cccc3c1oc(c1ccccc1)c(c3=O)C)c[nH]2
• InChI: InChI=1S/C28H24N2O4/c1-17-25(31)21-9-6-10-22(27(21)34-26(17)18-7-4-3-5-8-18)28(32)29-14-13-19-16-30-24-12-11-20(33-2)15-23(19)24/h3-12,15-16,30H,13-14H2,1-2H3,(H,29,32)
• InChIKey: HPVFLQGKBZPAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

登记号

• PubChem SID: 164274207
• PubChem CID: 16408269

理论计算性质

• Acid pKa: 13.498787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.391477
• LogD (pH = 7.4): 4.3914766
• Log P: 4.391477
• 摩尔折射率: 132.2207 cm^3
• 极化性: 50.948067 Å^3
• 极化表面积: 80.42 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