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

• ChemBase编号: 707081
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1c(noc1CN(CCCCN1CCOCC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(CCCCN1CCOCC1)C
• InChI: InChI=1S/C19H28N4O3/c1-22(9-3-4-10-23-11-13-25-14-12-23)15-18-20-19(21-26-18)16-5-7-17(24-2)8-6-16/h5-8H,3-4,9-15H2,1-2H3
• InChIKey: BFJHOMNYQIJFLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5823127
• LogD (pH = 7.4): 1.5337905
• Log P: 2.3081336
• 摩尔折射率: 113.0217 cm^3
• 极化性: 39.660477 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 2.0
• LOG S: -0.17
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 8