3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide

• ChemBase编号: 222475
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H25N3O5/c1-28-16-6-4-15(5-7-16)8-10-23-21(26)9-11-25-14-24-18-13-20(30-3)19(29-2)12-17(18)22(25)27/h4-7,12-14H,8-11H2,1-3H3,(H,23,26)
• InChIKey: BDNFPSNCEHHCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide

登记号

• PubChem SID: 164278385
• PubChem CID: 39378134

理论计算性质

• Acid pKa: 14.822741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6192545
• LogD (pH = 7.4): 1.6202551
• Log P: 1.6202679
• 摩尔折射率: 114.0562 cm^3
• 极化性: 42.576866 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 9
• 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