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

• ChemBase编号: 549372
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1c(noc1CN(CCN1CCOCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)CCN1CCOCC1
• InChI: InChI=1S/C17H22N4O4/c1-20(4-5-21-6-8-22-9-7-21)11-16-18-17(19-25-16)13-2-3-14-15(10-13)24-12-23-14/h2-3,10H,4-9,11-12H2,1H3
• InChIKey: OTTHYWOWNCDWQN-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)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.13862397
• LogD (pH = 7.4): 1.3985544
• Log P: 1.6427174
• 摩尔折射率: 102.8154 cm^3
• 极化性: 35.95262 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: 1.52
• LOG S: 1.26
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 6