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

• ChemBase编号: 532951
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: S(=O)(=O)(n1c(CN(Cc2nc(on2)C)C)ccc1)c1ccccc1
• Canonical SMILES: CN(Cc1cccn1S(=O)(=O)c1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C16H18N4O3S/c1-13-17-16(18-23-13)12-19(2)11-14-7-6-10-20(14)24(21,22)15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3
• InChIKey: IRRMZCVYEMGBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[1-(benzenesulfonyl)pyrrol-2-yl]methyl}(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-{[1-(phenylsulfonyl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1640964
• LogD (pH = 7.4): 2.1745176
• Log P: 2.174652
• 摩尔折射率: 91.4374 cm^3
• 极化性: 35.297356 Å^3
• 极化表面积: 81.23 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: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.33
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5