methyl 2-{[3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]oxy}acetate

• ChemBase编号: 220738
• 分子式: C19H16N2O6
• 平均质量: 368.34014
• 单一同位素质量: 368.10083624
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OCC(=O)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)c(=O)n(c(n2)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N2O6/c1-11-20-15-5-4-13(25-9-18(22)24-2)8-14(15)19(23)21(11)12-3-6-16-17(7-12)27-10-26-16/h3-8H,9-10H2,1-2H3
• InChIKey: FSOHHYSOXSUKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]oxy}acetate
• IUPAC传统名: methyl 2-{[3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy}acetate

登记号

• PubChem SID: 164276648
• PubChem CID: 42506779

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7445143
• LogD (pH = 7.4): 1.7445146
• Log P: 1.7445146
• 摩尔折射率: 95.148 cm^3
• 极化性: 36.102783 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5
• 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