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

• ChemBase编号: 201191
• 分子式: C27H29N3O8
• 平均质量: 523.53446
• 单一同位素质量: 523.1954649
• SMILES: c12c(nc(NC(=O)c3cc(c(c(c3)OC)OC)OC)nc2)CC(c2cc(c(c(c2)OC)OC)OC)CC1=O
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1CC(=O)c2c(C1)nc(nc2)NC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H29N3O8/c1-33-20-9-15(10-21(34-2)24(20)37-5)14-7-18-17(19(31)8-14)13-28-27(29-18)30-26(32)16-11-22(35-3)25(38-6)23(12-16)36-4/h9-14H,7-8H2,1-6H3,(H,28,29,30,32)
• InChIKey: XGVSDKHAGBJDAS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257101
• PubChem CID: 3835253

理论计算性质

• Acid pKa: 9.406063
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 2.4769454
• LogD (pH = 7.4): 2.472948
• Log P: 2.4769967
• 摩尔折射率: 139.4695 cm^3
• 极化性: 52.63762 Å^3
• 极化表面积: 127.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds