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

• ChemBase编号: 438014
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: n1c(noc1CN(CC1(N2CCOCC2)CCCCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(CC1(CCCCC1)N1CCOCC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H30N4O4/c1-25(15-22(7-3-2-4-8-22)26-9-11-27-12-10-26)14-20-23-21(24-30-20)17-5-6-18-19(13-17)29-16-28-18/h5-6,13H,2-4,7-12,14-16H2,1H3
• InChIKey: LBSZVGMMVDPTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.46447226
• LogD (pH = 7.4): 2.2819417
• Log P: 3.1443756
• 摩尔折射率: 123.7192 cm^3
• 极化性: 44.415176 Å^3
• 极化表面积: 73.09 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: 8
• 质子供体: 0
• Log P: 3.45
• LOG S: -0.66
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 6