2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 219441
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c12c(C(=O)CC(O1)(C)C)ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)OC(CC2=O)(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N2O4/c1-23(2)12-20(26)18-8-7-16(11-21(18)29-23)28-14-22(27)24-10-9-15-13-25-19-6-4-3-5-17(15)19/h3-8,11,13,25H,9-10,12,14H2,1-2H3,(H,24,27)
• InChIKey: PZMZZMCJPYLEPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164275351
• PubChem CID: 16409346

理论计算性质

• Acid pKa: 14.737888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8576574
• LogD (pH = 7.4): 2.8576572
• Log P: 2.8576574
• 摩尔折射率: 109.8421 cm^3
• 极化性: 43.580055 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 6
• 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