4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 122007
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCC(CC1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H18N2O3/c19-15-13-3-1-2-4-14(13)17-10-18(15)9-11-5-7-12(8-6-11)16(20)21/h1-4,10-12H,5-9H2,(H,20,21)
• InChIKey: NBFRLAFUANZFTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid
• 别名: 4-((4-oxoquinazolin-3(4H)-yl)methyl)cyclohexanecarboxylic acid

登记号

• PubChem SID: 162216360
• PubChem CID: 7061924

理论计算性质

• Acid pKa: 3.9238477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66621447
• LogD (pH = 7.4): -0.9348699
• Log P: 1.9875875
• 摩尔折射率: 79.781 cm^3
• 极化性: 29.521118 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true