4-(4-oxo-2-pentyl-3,4-dihydroquinazolin-3-yl)benzoic acid

• ChemBase编号: 192017
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1(c(=O)c2c(nc1CCCCC)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCCCCc1nc2ccccc2c(=O)n1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H20N2O3/c1-2-3-4-9-18-21-17-8-6-5-7-16(17)19(23)22(18)15-12-10-14(11-13-15)20(24)25/h5-8,10-13H,2-4,9H2,1H3,(H,24,25)
• InChIKey: FTHCCEBOKJEOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-oxo-2-pentyl-3,4-dihydroquinazolin-3-yl)benzoic acid
• IUPAC传统名: 4-(4-oxo-2-pentylquinazolin-3-yl)benzoic acid

登记号

• PubChem SID: 164247927
• PubChem CID: 1609911

理论计算性质

• Acid pKa: 4.065083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8997922
• LogD (pH = 7.4): 1.2263396
• Log P: 4.3469
• 摩尔折射率: 97.7503 cm^3
• 极化性: 36.281425 Å^3
• 极化表面积: 69.97 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