N-(1H-indol-5-yl)-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 221954
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H22N2O4/c1-13-17-5-8-20(28-3)14(2)22(17)29-23(27)18(13)6-9-21(26)25-16-4-7-19-15(12-16)10-11-24-19/h4-5,7-8,10-12,24H,6,9H2,1-3H3,(H,25,26)
• InChIKey: ZPHXRWLYHJXFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC传统名: N-(1H-indol-5-yl)-3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide

登记号

• PubChem SID: 164277864
• PubChem CID: 39377470

理论计算性质

• Acid pKa: 13.939709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9360142
• LogD (pH = 7.4): 3.9360142
• Log P: 3.9360142
• 摩尔折射率: 111.9233 cm^3
• 极化性: 43.339947 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