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

• ChemBase编号: 226197
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NCCn1ccc2c1cccc2)C
• InChI: InChI=1S/C23H24N4O4/c1-15-25-18-13-21(31-3)20(30-2)12-17(18)23(29)27(15)14-22(28)24-9-11-26-10-8-16-6-4-5-7-19(16)26/h4-8,10,12-13H,9,11,14H2,1-3H3,(H,24,28)
• InChIKey: VHXIUAIDQVHELD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282107
• PubChem CID: 71692164

理论计算性质

• Acid pKa: 14.8313675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6999142
• LogD (pH = 7.4): 1.7006404
• Log P: 1.7006497
• 摩尔折射率: 118.0887 cm^3
• 极化性: 45.227154 Å^3
• 极化表面积: 85.16 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