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

• ChemBase编号: 776772
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(noc(c1)CCC)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H31N3O2/c1-2-3-18-11-19(22-26-18)20(25)23-4-6-24(7-5-23)21-12-15-8-16(13-21)10-17(9-15)14-21/h11,15-17H,2-10,12-14H2,1H3
• InChIKey: BUZJVAFDOIMHLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2561738
• LogD (pH = 7.4): 2.00839
• Log P: 3.1268125
• 摩尔折射率: 101.9414 cm^3
• 极化性: 38.99958 Å^3
• 极化表面积: 49.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.04
• 极化表面积: 49.58 Å^2