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

• ChemBase编号: 221503
• 分子式: C15H17N3O6
• 平均质量: 335.31198
• 单一同位素质量: 335.11173528
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C15H17N3O6/c1-22-11-4-9-10(5-12(11)23-2)17-8-18(15(9)21)7-13(19)16-6-14(20)24-3/h4-5,8H,6-7H2,1-3H3,(H,16,19)
• InChIKey: SIQJDFXOUFOACG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277413
• PubChem CID: 29147509

理论计算性质

• Acid pKa: 11.462867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8488444
• LogD (pH = 7.4): -0.8483703
• Log P: -0.84833056
• 摩尔折射率: 84.3797 cm^3
• 极化性: 31.37972 Å^3
• 极化表面积: 106.53 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