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

• ChemBase编号: 567748
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)onc(c1)C
• Canonical SMILES: O=C(c1onc(c1)C)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H27N3O2/c1-13-6-17(24-20-13)18(23)21-2-4-22(5-3-21)19-10-14-7-15(11-19)9-16(8-14)12-19/h6,14-16H,2-5,7-12H2,1H3
• InChIKey: LEWRNCLZADYQMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1283882
• LogD (pH = 7.4): 0.6406339
• Log P: 1.6256809
• 摩尔折射率: 92.5077 cm^3
• 极化性: 35.32147 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2