3-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}-N-(pyridin-3-yl)benzamide

• ChemBase编号: 439997
• 分子式: C16H15N5O4S
• 平均质量: 373.3864
• 单一同位素质量: 373.08447499
• SMILES: S(=O)(=O)(NCc1nnc(o1)C)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: Cc1nnc(o1)CNS(=O)(=O)c1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C16H15N5O4S/c1-11-20-21-15(25-11)10-18-26(23,24)14-6-2-4-12(8-14)16(22)19-13-5-3-7-17-9-13/h2-9,18H,10H2,1H3,(H,19,22)
• InChIKey: IGVRIIVECHQERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 3-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}-N-(pyridin-3-yl)benzamide
• 别名: 3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}sulfonyl)-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.835782
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.44835126
• LogD (pH = 7.4): -0.42246273
• Log P: -0.42069095
• 摩尔折射率: 95.7951 cm^3
• 极化性: 35.73637 Å^3
• 极化表面积: 127.08 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: 7
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.35
• 极化表面积: 127.08 Å^2
• 可自由旋转的化学键: 5