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

• ChemBase编号: 678526
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nc3c(cn2)cccc3)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CCN(CC1)c1ncc2c(n1)cccc2)C)OC
• InChI: InChI=1S/C25H27N5O3/c1-17-22(27-24(33-17)20-14-19(31-2)8-9-23(20)32-3)16-29-10-12-30(13-11-29)25-26-15-18-6-4-5-7-21(18)28-25/h4-9,14-15H,10-13,16H2,1-3H3
• InChIKey: ZMHSVMHXZXLIQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.663712
• LogD (pH = 7.4): 3.6629052
• Log P: 3.7158375
• 摩尔折射率: 137.2027 cm^3
• 极化性: 49.84782 Å^3
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.39
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 4