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

• ChemBase编号: 570991
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)C)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)Cn1cnc2c(c1=O)cc(cc2)C)C
• InChI: InChI=1S/C16H18N4O2/c1-10(2)6-15-18-14(19-22-15)8-20-9-17-13-5-4-11(3)7-12(13)16(20)21/h4-5,7,9-10H,6,8H2,1-3H3
• InChIKey: PFQZOMUDDZTQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-methyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}quinazolin-4-one
• 别名: 3-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9023008
• LogD (pH = 7.4): 2.9037678
• Log P: 2.9037867
• 摩尔折射率: 85.7939 cm^3
• 极化性: 30.60393 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.97
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4