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

• ChemBase编号: 225223
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c12ccn(c1cccc2NC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC)C
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1cccc2c1ccn2C)C
• InChI: InChI=1S/C23H22N2O4/c1-14-11-23(27)29-21-13-20(28-3)15(12-17(14)21)7-8-22(26)24-18-5-4-6-19-16(18)9-10-25(19)2/h4-6,9-13H,7-8H2,1-3H3,(H,24,26)
• InChIKey: HCMKOAUVMKPEOU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281133
• PubChem CID: 56723768

理论计算性质

• Acid pKa: 13.248765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.76414
• LogD (pH = 7.4): 3.7641392
• Log P: 3.76414
• 摩尔折射率: 112.4629 cm^3
• 极化性: 43.33451 Å^3
• 极化表面积: 69.56 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