1-(adamantan-1-yl)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazine

• ChemBase编号: 344084
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H31N3O2/c1-3-18-22-14(2)19(26-18)20(25)23-4-6-24(7-5-23)21-11-15-8-16(12-21)10-17(9-15)13-21/h15-17H,3-13H2,1-2H3
• InChIKey: MWTZTMQZTWTITD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77782816
• LogD (pH = 7.4): 0.98552084
• Log P: 2.0266275
• 摩尔折射率: 100.8427 cm^3
• 极化性: 38.920586 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3