N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4-sulfamoylbenzamide

• ChemBase编号: 407773
• 分子式: C16H15N5O4S
• 平均质量: 373.3864
• 单一同位素质量: 373.08447499
• SMILES: n1c(onc1c1ccncc1)C(NC(=O)c1ccc(S(=O)(=O)N)cc1)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H15N5O4S/c1-10(16-20-14(21-25-16)11-6-8-18-9-7-11)19-15(22)12-2-4-13(5-3-12)26(17,23)24/h2-10H,1H3,(H,19,22)(H2,17,23,24)
• InChIKey: LLTJKILPXWUNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4-sulfamoylbenzamide
• IUPAC传统名: N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.947451
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0150073
• LogD (pH = 7.4): 1.0144387
• Log P: 1.0155691
• 摩尔折射率: 104.4948 cm^3
• 极化性: 36.29151 Å^3
• 极化表面积: 141.07 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: 0.77
• LOG S: -2.58
• 极化表面积: 141.07 Å^2
• 可自由旋转的化学键: 5