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

• ChemBase编号: 330392
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1ccc(cc1C)C)C
• InChI: InChI=1S/C24H29N3O2/c1-17-5-10-23(18(2)15-17)27-13-11-26(12-14-27)16-22-19(3)29-24(25-22)20-6-8-21(28-4)9-7-20/h5-10,15H,11-14,16H2,1-4H3
• InChIKey: GRSOKLLFVJMYHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2578397
• LogD (pH = 7.4): 4.6234593
• Log P: 4.7697487
• 摩尔折射率: 128.1334 cm^3
• 极化性: 45.144695 Å^3
• 极化表面积: 41.74 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: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.75
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4