2-(adamantan-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 346673
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c(cc(o1)CNC(=O)CC12CC3CC(C2)CC(C1)C3)c1cnccc1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H25N3O2/c25-20(11-21-8-14-4-15(9-21)6-16(5-14)10-21)23-13-18-7-19(24-26-18)17-2-1-3-22-12-17/h1-3,7,12,14-16H,4-6,8-11,13H2,(H,23,25)
• InChIKey: ZSEJUSCADOMPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(1-adamantyl)-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.737586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5375519
• LogD (pH = 7.4): 2.5533605
• Log P: 2.553567
• 摩尔折射率: 98.1958 cm^3
• 极化性: 39.32824 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.31
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5