1-(adamantan-1-yl)-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazine

• ChemBase编号: 855772
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H31N3O2/c1-14(2)19-10-18(22-26-19)20(25)23-3-5-24(6-4-23)21-11-15-7-16(12-21)9-17(8-15)13-21/h10,14-17H,3-9,11-13H2,1-2H3
• InChIKey: XNPJSDTZOJVTAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17793977
• LogD (pH = 7.4): 1.930431
• Log P: 3.0472164
• 摩尔折射率: 101.812 cm^3
• 极化性: 38.999207 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: 2.43
• LOG S: -3.88
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3