1-(2,3-dimethylphenyl)-4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 541152
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1oc(c(n1)CN1CCN(CC1)c1cccc(c1C)C)C
• InChI: InChI=1S/C24H29N3O/c1-17-7-5-9-21(15-17)24-25-22(20(4)28-24)16-26-11-13-27(14-12-26)23-10-6-8-18(2)19(23)3/h5-10,15H,11-14,16H2,1-4H3
• InChIKey: CGYCWZVSFMGPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2,3-dimethylphenyl)-4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9028513
• LogD (pH = 7.4): 5.286611
• Log P: 5.440841
• 摩尔折射率: 126.7114 cm^3
• 极化性: 44.418274 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.76
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4