N-(1H-imidazol-2-ylmethyl)-4-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 789980
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: S(=O)(=O)(NC1CCOC1)c1ccc(C(=O)NCc2ncc[nH]2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1COCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C15H18N4O4S/c20-15(18-9-14-16-6-7-17-14)11-1-3-13(4-2-11)24(21,22)19-12-5-8-23-10-12/h1-4,6-7,12,19H,5,8-10H2,(H,16,17)(H,18,20)
• InChIKey: SGEZTYYYYOGUKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-4-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-4-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-(1H-imidazol-2-ylmethyl)-4-[(tetrahydro-3-furanylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.878332
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1756463
• LogD (pH = 7.4): -0.56863284
• Log P: -0.5423351
• 摩尔折射率: 87.5922 cm^3
• 极化性: 34.11301 Å^3
• 极化表面积: 113.18 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: 5
• 质子供体: 3
• Log P: -0.61
• LOG S: -2.54
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 5