3-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 510701
• 分子式: C15H15N5O4S
• 平均质量: 361.3757
• 单一同位素质量: 361.08447499
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1[nH]ccn1)NCc1ccon1
• InChI: InChI=1S/C15H15N5O4S/c21-15(18-9-12-4-7-24-20-12)11-2-1-3-13(8-11)25(22,23)19-10-14-16-5-6-17-14/h1-8,19H,9-10H2,(H,16,17)(H,18,21)
• InChIKey: DGHNUINTLCWRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 3-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: 3-{[(1H-imidazol-2-ylmethyl)amino]sulfonyl}-N-(isoxazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.859302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8955064
• LogD (pH = 7.4): -0.29832292
• Log P: -0.27307102
• 摩尔折射率: 89.5145 cm^3
• 极化性: 34.23758 Å^3
• 极化表面积: 129.98 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: 3
• Log P: -0.48
• LOG S: -2.73
• 极化表面积: 129.98 Å^2
• 可自由旋转的化学键: 6