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

• ChemBase编号: 379874
• 分子式: C24H24FN5O2
• 平均质量: 433.4780632
• 单一同位素质量: 433.19140325
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nc3c(cn2)cccc3)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCN(CC1)c1ncc2c(n1)cccc2)C
• InChI: InChI=1S/C24H24FN5O2/c1-16-22(27-23(32-16)19-8-7-18(31-2)13-20(19)25)15-29-9-11-30(12-10-29)24-26-14-17-5-3-4-6-21(17)28-24/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: FNDVQXCWELPQEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9874382
• LogD (pH = 7.4): 3.9661596
• Log P: 4.0162106
• 摩尔折射率: 130.9559 cm^3
• 极化性: 46.97324 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.78
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4