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

• ChemBase编号: 476459
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(on1)CNC(=O)CC12CC3CC(C2)CC(C1)C3)c1ncccn1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C19H23N5O2/c25-15(10-19-7-12-4-13(8-19)6-14(5-12)9-19)22-11-16-23-18(24-26-16)17-20-2-1-3-21-17/h1-3,12-14H,4-11H2,(H,22,25)
• InChIKey: VAOZSRMQHPMHGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.792621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.609218
• LogD (pH = 7.4): 2.6092165
• Log P: 2.6092181
• 摩尔折射率: 116.5624 cm^3
• 极化性: 36.28134 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5