methyl 2-{[3-(3-methoxyphenyl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]oxy}acetate

• ChemBase编号: 221025
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OCC(=O)OC)c1cc(OC)ccc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)c(=O)n(c(n2)C)c1cccc(c1)OC
• InChI: InChI=1S/C19H18N2O5/c1-12-20-17-8-7-15(26-11-18(22)25-3)10-16(17)19(23)21(12)13-5-4-6-14(9-13)24-2/h4-10H,11H2,1-3H3
• InChIKey: SXFSBQQHNHMCCR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276935
• PubChem CID: 42507143

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9636096
• LogD (pH = 7.4): 1.9636098
• Log P: 1.9636098
• 摩尔折射率: 95.8443 cm^3
• 极化性: 36.109566 Å^3
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 6
• 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