2-[(adamantan-1-ylmethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amino]ethan-1-ol

• ChemBase编号: 833836
• 分子式: C24H30F3N3O2
• 平均质量: 449.5091096
• 单一同位素质量: 449.22901188
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O2/c25-24(26,27)20-3-1-2-16(9-20)10-21-28-22(32-29-21)14-30(4-5-31)15-23-11-17-6-18(12-23)8-19(7-17)13-23/h1-3,9,17-19,31H,4-8,10-15H2
• InChIKey: GJANGYPPKRZJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amino]ethanol
• 别名: 2-[(1-adamantylmethyl)({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.592363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9560654
• LogD (pH = 7.4): 4.5399833
• Log P: 4.8277535
• 摩尔折射率: 116.3406 cm^3
• 极化性: 43.579834 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -4.66
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8