2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

• ChemBase编号: 218787
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NC(Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C23H22N2O5/c1-12(7-14-11-24-18-6-4-3-5-16(14)18)25-21(28)10-17-13(2)22-19(27)8-15(26)9-20(22)30-23(17)29/h3-6,8-9,11-12,24,26-27H,7,10H2,1-2H3,(H,25,28)
• InChIKey: WEKDSHIEBDHNIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

登记号

• PubChem SID: 164274697
• PubChem CID: 16408734

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.9352903
• LogD (pH = 7.4): 2.6325634
• Log P: 2.9407058
• 摩尔折射率: 112.0077 cm^3
• 极化性: 43.956963 Å^3
• 极化表面积: 111.65 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