N-(1,2-oxazol-3-ylmethyl)-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 569191
• 分子式: C15H17N3O5S
• 平均质量: 351.37758
• 单一同位素质量: 351.08889166
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCc1nocc1
• InChI: InChI=1S/C15H17N3O5S/c19-15(16-9-12-5-7-23-17-12)11-2-1-3-14(8-11)24(20,21)18-13-4-6-22-10-13/h1-3,5,7-8,13,18H,4,6,9-10H2,(H,16,19)
• InChIKey: JFJZZZQOJNFQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-(isoxazol-3-ylmethyl)-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.86591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.05103099
• LogD (pH = 7.4): -0.052327827
• Log P: -0.051014222
• 摩尔折射率: 86.2302 cm^3
• 极化性: 33.32757 Å^3
• 极化表面积: 110.53 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: 2
• Log P: -0.26
• LOG S: -2.85
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 5