4-(4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)quinazoline

• ChemBase编号: 833876
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(oc(c1CN1CCN(c2c3c(ncn2)cccc3)CC1)C)c1occc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ncnc2c1cccc2)c1ccco1
• InChI: InChI=1S/C21H21N5O2/c1-15-18(24-21(28-15)19-7-4-12-27-19)13-25-8-10-26(11-9-25)20-16-5-2-3-6-17(16)22-14-23-20/h2-7,12,14H,8-11,13H2,1H3
• InChIKey: ZDPDDGCEHXYQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)quinazoline
• IUPAC传统名: 4-(4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)quinazoline
• 别名: 4-(4-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8475494
• LogD (pH = 7.4): 2.9446328
• Log P: 3.0070982
• 摩尔折射率: 117.0347 cm^3
• 极化性: 41.68483 Å^3
• 极化表面积: 71.43 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: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.37
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 4