N-({4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}methyl)methanesulfonamide

• ChemBase编号: 365785
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(nnc(o1)C)c1c(c2ccc(CNS(=O)(=O)C)cc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1ccc(cc1)CNS(=O)(=O)C
• InChI: InChI=1S/C17H17N3O3S/c1-12-19-20-17(23-12)16-6-4-3-5-15(16)14-9-7-13(8-10-14)11-18-24(2,21)22/h3-10,18H,11H2,1-2H3
• InChIKey: CSFXRSVPHUDIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}methyl)methanesulfonamide
• IUPAC传统名: N-({4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}methyl)methanesulfonamide
• 别名: N-{[2'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.312635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.189399
• LogD (pH = 7.4): 1.1893526
• Log P: 1.1893997
• 摩尔折射率: 103.1803 cm^3
• 极化性: 37.411495 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.24
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 4