[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl})ethylamine

• ChemBase编号: 691666
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(Cc1nnc(o1)c1ccc(n1C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H24N6O2/c1-4-24(10-15-19-17(26-22-15)13-6-5-7-13)11-16-20-21-18(25-16)14-9-8-12(2)23(14)3/h8-9,13H,4-7,10-11H2,1-3H3
• InChIKey: HHDSQRSNEKZSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl})ethylamine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl})ethylamine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9937128
• LogD (pH = 7.4): 2.0422394
• Log P: 2.0428946
• 摩尔折射率: 110.5665 cm^3
• 极化性: 37.125473 Å^3
• 极化表面积: 86.01 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: 7
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.78
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 7