3-methyl-1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase编号: 703602
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)Cc1nc(no1)c1nnc(cc1)C
• Canonical SMILES: O=C1N(C)Cc2c(N1Cc1onc(n1)c1ccc(nn1)C)cccc2
• InChI: InChI=1S/C17H16N6O2/c1-11-7-8-13(20-19-11)16-18-15(25-21-16)10-23-14-6-4-3-5-12(14)9-22(2)17(23)24/h3-8H,9-10H2,1-2H3
• InChIKey: XELXLDKIRGBOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC传统名: 3-methyl-1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-4H-quinazolin-2-one
• 别名: 3-methyl-1-{[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2(1H)-quinazolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.388702
• LogD (pH = 7.4): 1.3887192
• Log P: 1.3887194
• 摩尔折射率: 102.9543 cm^3
• 极化性: 34.299923 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.46
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 3