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

• ChemBase编号: 623541
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: n1c(onc1COc1ccccc1)CN(CC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: CN(CC1(CCCCC1)N1CCOCC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H32N4O3/c1-25(18-22(10-6-3-7-11-22)26-12-14-27-15-13-26)16-21-23-20(24-29-21)17-28-19-8-4-2-5-9-19/h2,4-5,8-9H,3,6-7,10-18H2,1H3
• InChIKey: IIOORNLEDWXJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(morpholin-4-yl)cyclohexyl]methyl}){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[1-(morpholin-4-yl)cyclohexyl]methyl}){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-[1-(4-morpholinyl)cyclohexyl]-N-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.631857
• LogD (pH = 7.4): 2.4168813
• Log P: 3.1020765
• 摩尔折射率: 113.1277 cm^3
• 极化性: 43.776352 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 3.38
• LOG S: -1.17
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 8