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

• ChemBase编号: 670477
• 分子式: C21H29ClN4O2
• 平均质量: 404.93356
• 单一同位素质量: 404.19790387
• SMILES: n1c(noc1CN(CC1(N2CCOCC2)CCCCC1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(CC1(CCCCC1)N1CCOCC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H29ClN4O2/c1-25(15-19-23-20(24-28-19)17-5-7-18(22)8-6-17)16-21(9-3-2-4-10-21)26-11-13-27-14-12-26/h5-8H,2-4,9-16H2,1H3
• InChIKey: XMVIQKDWRGOQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine
• 别名: 1-[3-(4-chlorophenyl)-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): 1.3414563
• LogD (pH = 7.4): 3.1589348
• Log P: 4.021465
• 摩尔折射率: 122.7571 cm^3
• 极化性: 43.811188 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 4.51
• LOG S: -2.16
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6