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

• ChemBase编号: 663706
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C3)CC(C4)C5)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N3O2/c1-2-17-18(21-13-25-17)19(24)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: ILMVUSHPNMOITH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.58710873
• LogD (pH = 7.4): 1.1696515
• Log P: 2.2595897
• 摩尔折射率: 96.6078 cm^3
• 极化性: 37.15819 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: 2.13
• LOG S: -3.52
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3