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

• ChemBase编号: 411204
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: o1c(nnc1C)SCC(=O)Nc1c(NC(=O)c2ccccc2)ccc(c1)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1NC(=O)c1ccccc1)CSc1nnc(o1)C
• InChI: InChI=1S/C19H18N4O3S/c1-12-8-9-15(21-18(25)14-6-4-3-5-7-14)16(10-12)20-17(24)11-27-19-23-22-13(2)26-19/h3-10H,11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: NIOBNFRVWFRPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamido}phenyl)benzamide
• IUPAC传统名: N-(4-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamido}phenyl)benzamide
• 别名: N-[4-methyl-2-({[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}amino)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.508477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.596475
• LogD (pH = 7.4): 2.5964718
• Log P: 2.596475
• 摩尔折射率: 108.7407 cm^3
• 极化性: 39.161037 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.74
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6