[2-(adamantan-1-yl)ethyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 764146
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: n1c(onc1COc1ccccc1)CN(CCC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CN(Cc1onc(n1)COc1ccccc1)CCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H31N3O2/c1-26(8-7-23-12-17-9-18(13-23)11-19(10-17)14-23)15-22-24-21(25-28-22)16-27-20-5-3-2-4-6-20/h2-6,17-19H,7-16H2,1H3
• InChIKey: MSLUVAZQRORNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(adamantan-1-yl)ethyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [2-(adamantan-1-yl)ethyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 2-(1-adamantyl)-N-methyl-N-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.795326
• LogD (pH = 7.4): 4.343073
• Log P: 4.5976963
• 摩尔折射率: 110.0698 cm^3
• 极化性: 42.665703 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -3.85
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8