2-(adamantan-1-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 327468
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(onc1CNC(=O)CC12CC3CC(C2)CC(C1)C3)C1OCCC1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H27N3O3/c23-17(10-19-7-12-4-13(8-19)6-14(5-12)9-19)20-11-16-21-18(25-22-16)15-2-1-3-24-15/h12-15H,1-11H2,(H,20,23)
• InChIKey: KIXKQAYXDJOCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(1-adamantyl)-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.958002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3132389
• LogD (pH = 7.4): 2.313238
• Log P: 2.313239
• 摩尔折射率: 92.5762 cm^3
• 极化性: 35.77026 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5