3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-5-ethyladamantan-1-ol

• ChemBase编号: 656195
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1c(C23CC4(CC(C2)(CC(C3)C4)CC)O)onc1CN(C)C
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)c1onc(n1)CN(C)C
• InChI: InChI=1S/C17H27N3O2/c1-4-15-5-12-6-16(9-15,11-17(21,7-12)10-15)14-18-13(19-22-14)8-20(2)3/h12,21H,4-11H2,1-3H3
• InChIKey: LIRWYKYSDKIDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-5-ethyladamantan-1-ol
• IUPAC传统名: 3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-5-ethyladamantan-1-ol
• 别名: 3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-5-ethyladamantan-1-ol

理论计算性质

JChem

• Acid pKa: 14.719417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7980042
• LogD (pH = 7.4): 2.2986317
• Log P: 2.310805
• 摩尔折射率: 85.671 cm^3
• 极化性: 32.94988 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.03
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4