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

• ChemBase编号: 218445
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C23H22N2O4/c1-13(9-15-12-24-20-6-4-3-5-18(15)20)25-22(27)11-19-14(2)17-8-7-16(26)10-21(17)29-23(19)28/h3-8,10,12-13,24,26H,9,11H2,1-2H3,(H,25,27)
• InChIKey: ZULVJHHMIHWHAK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274355
• PubChem CID: 16408409

理论计算性质

• Acid pKa: 7.7668056
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2419426
• LogD (pH = 7.4): 3.0901957
• Log P: 3.244271
• 摩尔折射率: 110.0268 cm^3
• 极化性: 43.35396 Å^3
• 极化表面积: 91.42 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