N-[7-(2,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]-3,4,5-trimethoxybenzamide

• ChemBase编号: 200233
• 分子式: C26H27N3O7
• 平均质量: 493.50848
• 单一同位素质量: 493.18490022
• SMILES: c12c(nc(NC(=O)c3cc(c(c(c3)OC)OC)OC)nc2)CC(c2c(cc(cc2)OC)OC)CC1=O
• Canonical SMILES: COc1ccc(c(c1)OC)C1CC(=O)c2c(C1)nc(nc2)NC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H27N3O7/c1-32-16-6-7-17(21(12-16)33-2)14-8-19-18(20(30)9-14)13-27-26(28-19)29-25(31)15-10-22(34-3)24(36-5)23(11-15)35-4/h6-7,10-14H,8-9H2,1-5H3,(H,27,28,29,31)
• InChIKey: YTPIXIRGKBBYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-(2,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]-3,4,5-trimethoxybenzamide
• IUPAC传统名: N-[7-(2,4-dimethoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-3,4,5-trimethoxybenzamide

登记号

• PubChem SID: 164256143
• PubChem CID: 4305377

理论计算性质

• Acid pKa: 9.40606
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.6346166
• LogD (pH = 7.4): 2.6306193
• Log P: 2.6346679
• 摩尔折射率: 133.0063 cm^3
• 极化性: 50.09229 Å^3
• 极化表面积: 118.1 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