N-methyl-4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 593528
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2nc(on2)C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(Cc1noc(n1)C)C
• InChI: InChI=1S/C13H18N4O3S/c1-10-15-13(16-20-10)9-17(3)8-11-4-6-12(7-5-11)21(18,19)14-2/h4-7,14H,8-9H2,1-3H3
• InChIKey: BWURZNUBZIKHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)benzenesulfonamide
• 别名: N-methyl-4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8158714
• LogD (pH = 7.4): 1.0315534
• Log P: 1.0358092
• 摩尔折射率: 80.8354 cm^3
• 极化性: 31.012363 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 0.6
• LOG S: -0.97
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5