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

• ChemBase编号: 200182
• 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(CC1=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=O)c2c(C1)nc(nc2)NC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H27N3O7/c1-32-20-7-6-14(10-21(20)33-2)15-8-18-17(19(30)9-15)13-27-26(28-18)29-25(31)16-11-22(34-3)24(36-5)23(12-16)35-4/h6-7,10-13,15H,8-9H2,1-5H3,(H,27,28,29,31)
• InChIKey: SGJDJXOKIVFFAH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256092
• PubChem CID: 3776493

理论计算性质

• Acid pKa: 9.406063
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.6346166
• LogD (pH = 7.4): 2.6306195
• Log P: 2.6346679
• 摩尔折射率: 133.0063 cm^3
• 极化性: 50.093605 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