3-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}-N-(oxan-4-yl)benzamide

• ChemBase编号: 607294
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCOCC2)ccc1)NCCn1cncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCn1cncc1)NC1CCOCC1
• InChI: InChI=1S/C17H22N4O4S/c22-17(20-15-4-10-25-11-5-15)14-2-1-3-16(12-14)26(23,24)19-7-9-21-8-6-18-13-21/h1-3,6,8,12-13,15,19H,4-5,7,9-11H2,(H,20,22)
• InChIKey: XIYQBLKCWZWLIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}-N-(oxan-4-yl)benzamide
• IUPAC传统名: 3-{[2-(imidazol-1-yl)ethyl]sulfamoyl}-N-(oxan-4-yl)benzamide
• 别名: 3-({[2-(1H-imidazol-1-yl)ethyl]amino}sulfonyl)-N-(tetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.879337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7863289
• LogD (pH = 7.4): -0.3232473
• Log P: -0.254618
• 摩尔折射率: 97.5037 cm^3
• 极化性: 37.771076 Å^3
• 极化表面积: 102.32 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.32
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6