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

• ChemBase编号: 218436
• 分子式: C25H18N2O3
• 平均质量: 394.42202
• 单一同位素质量: 394.13174245
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)Nc1cc2c([nH]cc2)cc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C25H18N2O3/c1-15-22(28)19-8-5-9-20(24(19)30-23(15)16-6-3-2-4-7-16)25(29)27-18-10-11-21-17(14-18)12-13-26-21/h2-14,26H,1H3,(H,27,29)
• InChIKey: VLKBJSDBZSFAKK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274346
• PubChem CID: 16408401

理论计算性质

• Acid pKa: 10.79069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5535803
• LogD (pH = 7.4): 4.5534143
• Log P: 4.553582
• 摩尔折射率: 117.9483 cm^3
• 极化性: 44.947037 Å^3
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 3
• 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