N-(1H-indol-5-yl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase编号: 225210
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C22H20N2O4/c1-13-9-22(26)28-20-12-19(27-2)15(11-17(13)20)3-6-21(25)24-16-4-5-18-14(10-16)7-8-23-18/h4-5,7-12,23H,3,6H2,1-2H3,(H,24,25)
• InChIKey: PCJXUJNNYXJAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC传统名: N-(1H-indol-5-yl)-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide

登记号

• PubChem SID: 164281120
• PubChem CID: 56723759

理论计算性质

• Acid pKa: 13.939806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5404637
• LogD (pH = 7.4): 3.5404637
• Log P: 3.5404637
• 摩尔折射率: 107.5662 cm^3
• 极化性: 41.57021 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 5
• 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