N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 864666
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCc2onc(c2)CC)ccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C17H21N3O5S/c1-2-13-9-15(25-19-13)10-18-17(21)12-4-3-5-16(8-12)26(22,23)20-14-6-7-24-11-14/h3-5,8-9,14,20H,2,6-7,10-11H2,1H3,(H,18,21)
• InChIKey: GFNIEDWWOXDYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.86587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6194011
• LogD (pH = 7.4): 0.61810726
• Log P: 0.619421
• 摩尔折射率: 95.8483 cm^3
• 极化性: 36.901314 Å^3
• 极化表面积: 110.53 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: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.59
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6