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

• ChemBase编号: 501966
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: n1c(noc1CN(Cc1oc(cc1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O4/c1-11-3-5-13(23-11)8-20(2)9-16-18-17(19-24-16)12-4-6-14-15(7-12)22-10-21-14/h3-7H,8-10H2,1-2H3
• InChIKey: XFDNBBDBISEASS-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)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8287075
• LogD (pH = 7.4): 2.8205116
• Log P: 2.8724034
• 摩尔折射率: 97.875 cm^3
• 极化性: 33.47708 Å^3
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.53
• LOG S: -1.73
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 5