{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 474979
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1c(noc1CN(Cc1ccncc1)CC1OCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1COC(C1)CN(Cc1onc(n1)c1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C21H22N4O4/c1-2-17(26-9-1)12-25(11-15-5-7-22-8-6-15)13-20-23-21(24-29-20)16-3-4-18-19(10-16)28-14-27-18/h3-8,10,17H,1-2,9,11-14H2
• InChIKey: JXGJNJCHMKAFLF-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}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7151241
• LogD (pH = 7.4): 2.6950262
• Log P: 2.7432332
• 摩尔折射率: 116.4322 cm^3
• 极化性: 41.26523 Å^3
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.99
• LOG S: -1.18
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 7