ethyl 2-[4-(adamantan-1-yl)piperazin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 580201
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1c(N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N3O3/c1-2-25-18(24)17-13-26-19(21-17)22-3-5-23(6-4-22)20-10-14-7-15(11-20)9-16(8-14)12-20/h13-16H,2-12H2,1H3
• InChIKey: FGYKSEMCTLFZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(adamantan-1-yl)piperazin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(adamantan-1-yl)piperazin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(1-adamantyl)-1-piperazinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2979384
• LogD (pH = 7.4): 1.9694393
• Log P: 3.1920924
• 摩尔折射率: 98.7381 cm^3
• 极化性: 38.13531 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.38
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5