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

• ChemBase编号: 826466
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c(noc1CN(CCCCN1CCOCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)CCCCN1CCOCC1
• InChI: InChI=1S/C19H26N4O4/c1-22(6-2-3-7-23-8-10-24-11-9-23)13-18-20-19(21-27-18)15-4-5-16-17(12-15)26-14-25-16/h4-5,12H,2-3,6-11,13-14H2,1H3
• InChIKey: IUFMXEUHJRSODJ-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)[4-(morpholin-4-yl)butyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[4-(morpholin-4-yl)butyl]amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.6986257
• LogD (pH = 7.4): 1.4172758
• Log P: 2.1913166
• 摩尔折射率: 112.3254 cm^3
• 极化性: 39.624924 Å^3
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.61
• LOG S: 0.34
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 8