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

• ChemBase编号: 711519
• 分子式: C23H22FN5O
• 平均质量: 403.4520832
• 单一同位素质量: 403.18083857
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1CCN(c2nc3c(cn2)cccc3)CC1
• Canonical SMILES: Fc1cccc(c1)c1nc(c(o1)C)CN1CCN(CC1)c1ncc2c(n1)cccc2
• InChI: InChI=1S/C23H22FN5O/c1-16-21(26-22(30-16)17-6-4-7-19(24)13-17)15-28-9-11-29(12-10-28)23-25-14-18-5-2-3-8-20(18)27-23/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: DAUMGINJCNQIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)quinazoline
• IUPAC传统名: 2-(4-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)quinazoline
• 别名: 2-(4-{[2-(3-fluorophenyl)-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): 3.0852902
• LogD (pH = 7.4): 4.116169
• Log P: 4.173882
• 摩尔折射率: 124.4927 cm^3
• 极化性: 44.45484 Å^3
• 极化表面积: 58.29 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: 3.14
• LOG S: -5.09
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4