3,4,5-trimethoxy-N-[7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]benzamide

• ChemBase编号: 199340
• 分子式: C25H25N3O6
• 平均质量: 463.4825
• 单一同位素质量: 463.17433554
• SMILES: c12c(nc(NC(=O)c3cc(c(c(c3)OC)OC)OC)nc2)CC(CC1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)c2c(C1)nc(nc2)NC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H25N3O6/c1-31-17-7-5-14(6-8-17)15-9-19-18(20(29)10-15)13-26-25(27-19)28-24(30)16-11-21(32-2)23(34-4)22(12-16)33-3/h5-8,11-13,15H,9-10H2,1-4H3,(H,26,27,28,30)
• InChIKey: DJXGVCNEYXFQNF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255250
• PubChem CID: 3476156

理论计算性质

• Acid pKa: 9.406063
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.7922878
• LogD (pH = 7.4): 2.7882907
• Log P: 2.792339
• 摩尔折射率: 126.5431 cm^3
• 极化性: 47.552906 Å^3
• 极化表面积: 108.87 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