N-[2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-1H-indole-3-carboxamide

• ChemBase编号: 227489
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)c1c[nH]c3c1cccc3)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CCNC(=O)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H22N4O4/c1-13-25-18-11-20(30-3)19(29-2)10-15(18)22(28)26(13)9-8-23-21(27)16-12-24-17-7-5-4-6-14(16)17/h4-7,10-12,24H,8-9H2,1-3H3,(H,23,27)
• InChIKey: NHFXIYFHNWGZQR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283399
• PubChem CID: 71754620

理论计算性质

• Acid pKa: 12.416762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6551576
• LogD (pH = 7.4): 1.6565514
• Log P: 1.6565733
• 摩尔折射率: 114.3636 cm^3
• 极化性: 43.1809 Å^3
• 极化表面积: 96.02 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