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

• ChemBase编号: 657539
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCN(C2C3CC4CC2CC(C3)C4)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCN(CC1)C1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C27H37N3O3/c1-17-23(28-27(33-17)20-4-5-24(31-2)25(15-20)32-3)16-29-6-8-30(9-7-29)26-21-11-18-10-19(13-21)14-22(26)12-18/h4-5,15,18-19,21-22,26H,6-14,16H2,1-3H3
• InChIKey: QAPRBIHGJLGHPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47159868
• LogD (pH = 7.4): 1.7141272
• Log P: 3.8699172
• 摩尔折射率: 139.4659 cm^3
• 极化性: 51.144478 Å^3
• 极化表面积: 50.97 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: 6
• 质子供体: 0
• Log P: 4.63
• LOG S: -3.25
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4