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

• ChemBase编号: 222102
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23N3O5/c1-27-15-6-4-14(5-7-15)12-22-20(25)8-9-24-13-23-17-11-19(29-3)18(28-2)10-16(17)21(24)26/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,25)
• InChIKey: NESRQMLMHKFFQX-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-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164278012
• PubChem CID: 39377652

理论计算性质

• Acid pKa: 14.582363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3305933
• LogD (pH = 7.4): 1.3315939
• Log P: 1.3316066
• 摩尔折射率: 109.3012 cm^3
• 极化性: 40.74021 Å^3
• 极化表面积: 89.46 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