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

• ChemBase编号: 221357
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23N3O5/c1-27-15-6-4-14(5-7-15)8-9-22-20(25)12-24-13-23-17-11-19(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: RUJJKBVQVPXLRM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277267
• PubChem CID: 17445113

理论计算性质

• Acid pKa: 14.60621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3827417
• LogD (pH = 7.4): 1.3832487
• Log P: 1.3832551
• 摩尔折射率: 109.3568 cm^3
• 极化性: 40.7421 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