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

• ChemBase编号: 227451
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)c1ccc(cc1)OC)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCn1c(C)nc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23N3O5/c1-13-23-17-12-19(29-4)18(28-3)11-16(17)21(26)24(13)10-9-22-20(25)14-5-7-15(27-2)8-6-14/h5-8,11-12H,9-10H2,1-4H3,(H,22,25)
• InChIKey: HYZHPVHAZSHJEG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283361
• PubChem CID: 71754581

理论计算性质

• Acid pKa: 15.059997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3987242
• LogD (pH = 7.4): 1.4001222
• Log P: 1.40014
• 摩尔折射率: 109.7403 cm^3
• 极化性: 40.53122 Å^3
• 极化表面积: 89.46 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