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

• ChemBase编号: 358601
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nc3c(cn2)cccc3)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCN(CC1)c1ncc2c(n1)cccc2)C
• InChI: InChI=1S/C26H29N5O2/c1-17-18(2)24(32-4)10-9-21(17)25-28-23(19(3)33-25)16-30-11-13-31(14-12-30)26-27-15-20-7-5-6-8-22(20)29-26/h5-10,15H,11-14,16H2,1-4H3
• InChIKey: RWTKIOXCSYYULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)quinazoline
• IUPAC传统名: 2-(4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)quinazoline
• 别名: 2-(4-{[2-(4-methoxy-2,3-dimethylphenyl)-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): 3.7711513
• LogD (pH = 7.4): 4.836887
• Log P: 4.9003515
• 摩尔折射率: 140.8219 cm^3
• 极化性: 50.868233 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: 3.65
• LOG S: -5.39
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4