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

• ChemBase编号: 727859
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(onc1CNC(=O)CC12CC3CC(C1)CC(C2)C3)c1occc1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H23N3O3/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/h1-3,12-14H,4-11H2,(H,20,23)
• InChIKey: XIUBDJAAVIPSQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.953405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8919592
• LogD (pH = 7.4): 2.8919582
• Log P: 2.8919594
• 摩尔折射率: 101.8883 cm^3
• 极化性: 35.58841 Å^3
• 极化表面积: 81.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.31
• 极化表面积: 81.16 Å^2