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

• ChemBase编号: 200682
• 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(cc(c3)OC)OC)nc2)CC(c2cc(c(c(c2)OC)OC)OC)CC1=O
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)Nc1ncc2c(n1)CC(CC2=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H27N3O7/c1-32-17-6-16(7-18(12-17)33-2)25(31)29-26-27-13-19-20(28-26)8-14(9-21(19)30)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: ATKQDNNQZNAADK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256592
• PubChem CID: 3732850

理论计算性质

• Acid pKa: 9.205801
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.6345866
• LogD (pH = 7.4): 2.6282668
• Log P: 2.6346679
• 摩尔折射率: 133.0063 cm^3
• 极化性: 50.092255 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