methyl 2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoate

• ChemBase编号: 194517
• 分子式: C17H14N2O3
• 平均质量: 294.30466
• 单一同位素质量: 294.10044232
• SMILES: n1(c(=O)c2c(nc1C)cccc2)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1n1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C17H14N2O3/c1-11-18-14-9-5-3-7-12(14)16(20)19(11)15-10-6-4-8-13(15)17(21)22-2/h3-10H,1-2H3
• InChIKey: GWYMSEVUCVMJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoate
• IUPAC传统名: methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate

登记号

• PubChem SID: 164250427
• PubChem CID: 16175

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.658552
• LogD (pH = 7.4): 2.658552
• Log P: 2.658552
• 摩尔折射率: 84.0895 cm^3
• 极化性: 31.016687 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 2
• 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