(adamantan-1-ylmethyl)({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase编号: 768179
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: CN(CC12CC3CC(C2)CC(C1)C3)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H28FN3O/c1-26(14-22-10-16-5-17(11-22)7-18(6-16)12-22)13-21-24-20(25-27-21)9-15-3-2-4-19(23)8-15/h2-4,8,16-18H,5-7,9-14H2,1H3
• InChIKey: PJDXCUNHLXPJRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (adamantan-1-ylmethyl)({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: (adamantan-1-ylmethyl)({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: (1-adamantylmethyl){[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.765591
• LogD (pH = 7.4): 4.4180675
• Log P: 4.7883453
• 摩尔折射率: 104.291 cm^3
• 极化性: 39.72536 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -3.88
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6