N-[2-(2-ethyl-6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-2-(1H-indol-3-yl)acetamide

• ChemBase编号: 227630
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)Cc1c[nH]c3c1cccc3)CC)cc(c(c2)OC)OC
• Canonical SMILES: CCc1nc2cc(OC)c(cc2c(=O)n1CCNC(=O)Cc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C24H26N4O4/c1-4-22-27-19-13-21(32-3)20(31-2)12-17(19)24(30)28(22)10-9-25-23(29)11-15-14-26-18-8-6-5-7-16(15)18/h5-8,12-14,26H,4,9-11H2,1-3H3,(H,25,29)
• InChIKey: XTVYCFQCAGPHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-2-(1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(2-ethyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl]-2-(1H-indol-3-yl)acetamide

登记号

• PubChem SID: 164283540
• PubChem CID: 71754753

理论计算性质

• Acid pKa: 15.042563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3354702
• LogD (pH = 7.4): 2.3372517
• Log P: 2.3372746
• 摩尔折射率: 123.0419 cm^3
• 极化性: 47.06597 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 8
• 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