methyl 4-[(6-methoxy-4-oxo-3,4-dihydroquinazolin-3-yl)methyl]benzoate

• ChemBase编号: 727001
• 分子式: C18H16N2O4
• 平均质量: 324.33064
• 单一同位素质量: 324.111007
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)OC)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)c(=O)n(cn2)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H16N2O4/c1-23-14-7-8-16-15(9-14)17(21)20(11-19-16)10-12-3-5-13(6-4-12)18(22)24-2/h3-9,11H,10H2,1-2H3
• InChIKey: DVLSCDCXUAGMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(6-methoxy-4-oxo-3,4-dihydroquinazolin-3-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(6-methoxy-4-oxoquinazolin-3-yl)methyl]benzoate
• 别名: methyl 4-[(6-methoxy-4-oxoquinazolin-3(4H)-yl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5154097
• LogD (pH = 7.4): 2.518655
• Log P: 2.5186968
• 摩尔折射率: 90.8972 cm^3
• 极化性: 33.368233 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.7
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 5