3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 221817
• 分子式: C20H22N4O6
• 平均质量: 414.41188
• 单一同位素质量: 414.15393444
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)NCc1occc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCC(=O)NCc1ccco1
• InChI: InChI=1S/C20H22N4O6/c1-28-16-8-14-15(9-17(16)29-2)23-12-24(20(14)27)11-19(26)21-6-5-18(25)22-10-13-4-3-7-30-13/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: RCQMTMCZWZPCCH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277727
• PubChem CID: 29148347

理论计算性质

• Acid pKa: 13.122907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5562721
• LogD (pH = 7.4): -0.55576587
• Log P: -0.55575866
• 摩尔折射率: 108.0324 cm^3
• 极化性: 40.08229 Å^3
• 极化表面积: 122.47 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