methyl 4-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]butanoate

• ChemBase编号: 222056
• 分子式: C17H21N3O6
• 平均质量: 363.36514
• 单一同位素质量: 363.14303541
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C17H21N3O6/c1-24-13-7-11-12(8-14(13)25-2)19-10-20(17(11)23)9-15(21)18-6-4-5-16(22)26-3/h7-8,10H,4-6,9H2,1-3H3,(H,18,21)
• InChIKey: MLXWCGIMDWABFW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277966
• PubChem CID: 39377603

理论计算性质

• Acid pKa: 14.514625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32317
• LogD (pH = 7.4): -0.3226631
• Log P: -0.3226566
• 摩尔折射率: 93.8341 cm^3
• 极化性: 35.024036 Å^3
• 极化表面积: 106.53 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