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

• ChemBase编号: 218626
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H20N2O4/c1-13-17-5-4-16(27-2)12-20(17)28-22(26)18(13)6-8-21(25)24-15-3-7-19-14(11-15)9-10-23-19/h3-5,7,9-12,23H,6,8H2,1-2H3,(H,24,25)
• InChIKey: BEFKTHQFNQORPB-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-3-yl)propanamide
• IUPAC传统名: N-(1H-indol-5-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

登记号

• PubChem SID: 164274536
• PubChem CID: 16408579

理论计算性质

• Acid pKa: 13.939709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4225929
• LogD (pH = 7.4): 3.4225929
• Log P: 3.4225929
• 摩尔折射率: 106.8821 cm^3
• 极化性: 41.57253 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