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

• ChemBase编号: 590612
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(CC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: CN(CC1(CCCCC1)N1CCOCC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C22H31FN4O2/c1-26(17-22(9-5-2-6-10-22)27-11-13-28-14-12-27)16-21-24-20(25-29-21)15-18-7-3-4-8-19(18)23/h3-4,7-8H,2,5-6,9-17H2,1H3
• InChIKey: XIYBEKDMFOQQNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.075973
• LogD (pH = 7.4): 2.8649979
• Log P: 3.5670252
• 摩尔折射率: 112.1039 cm^3
• 极化性: 42.68798 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -1.93
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7