N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 565101
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H22N6O2/c26-18(11-24-12-21-16-9-5-4-8-15(16)19(24)27)20-10-17-23-22-13-25(17)14-6-2-1-3-7-14/h4-5,8-9,12-14H,1-3,6-7,10-11H2,(H,20,26)
• InChIKey: JZXNUXYQMPAZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.637144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5835497
• LogD (pH = 7.4): 0.5847811
• Log P: 0.5847991
• 摩尔折射率: 103.6211 cm^3
• 极化性: 37.521656 Å^3
• 极化表面积: 92.48 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: 1
• Log P: 1.24
• LOG S: -2.93
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5