4-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]quinazoline

• ChemBase编号: 773786
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(oc(nn1)C(C)(C)C)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: CC(c1nnc(o1)N1CCN(CC1)c1ncnc2c1cccc2)(C)C
• InChI: InChI=1S/C18H22N6O/c1-18(2,3)16-21-22-17(25-16)24-10-8-23(9-11-24)15-13-6-4-5-7-14(13)19-12-20-15/h4-7,12H,8-11H2,1-3H3
• InChIKey: ZZPNFMGTOZRACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]quinazoline
• IUPAC传统名: 4-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]quinazoline
• 别名: 4-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3876193
• LogD (pH = 7.4): 3.4531891
• Log P: 3.4540946
• 摩尔折射率: 98.6332 cm^3
• 极化性: 36.946987 Å^3
• 极化表面积: 71.18 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -4.64
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 3