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

• ChemBase编号: 716511
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(CC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(CC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C24H36N4O4/c1-27(18-24(9-5-4-6-10-24)28-11-13-31-14-12-28)17-23-25-22(26-32-23)16-19-7-8-20(29-2)21(15-19)30-3/h7-8,15H,4-6,9-14,16-18H2,1-3H3
• InChIKey: AYIYTQRDNBDFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine
• IUPAC传统名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine
• 别名: 1-[3-(3,4-dimethoxybenzyl)-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): 0.5364345
• LogD (pH = 7.4): 2.3255322
• Log P: 3.0278862
• 摩尔折射率: 124.8139 cm^3
• 极化性: 48.0634 Å^3
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.42
• LOG S: -1.24
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 7