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

• ChemBase编号: 221551
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O4/c1-29-19-9-16-18(10-20(19)30-2)25-13-26(22(16)28)12-21(27)23-8-7-14-11-24-17-6-4-3-5-15(14)17/h3-6,9-11,13,24H,7-8,12H2,1-2H3,(H,23,27)
• InChIKey: USWKZULMEDYZBA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277461
• PubChem CID: 29147642

理论计算性质

• Acid pKa: 14.802002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6391749
• LogD (pH = 7.4): 1.6396819
• Log P: 1.6396884
• 摩尔折射率: 113.9801 cm^3
• 极化性: 43.386463 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 7
• 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