3-{[3-(1H-imidazol-2-yl)propyl]sulfamoyl}-N-(oxolan-3-yl)benzamide

• ChemBase编号: 819912
• 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)NC2CCOC2)ccc1)NCCCc1ncc[nH]1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCc1ncc[nH]1)NC1COCC1
• InChI: InChI=1S/C17H22N4O4S/c22-17(21-14-6-10-25-12-14)13-3-1-4-15(11-13)26(23,24)20-7-2-5-16-18-8-9-19-16/h1,3-4,8-9,11,14,20H,2,5-7,10,12H2,(H,18,19)(H,21,22)
• InChIKey: KCKKBDZMIQNAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(1H-imidazol-2-yl)propyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 3-{[3-(1H-imidazol-2-yl)propyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• 别名: 3-({[3-(1H-imidazol-2-yl)propyl]amino}sulfonyl)-N-(tetrahydrofuran-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.883639
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8185931
• LogD (pH = 7.4): -0.071202636
• Log P: -0.016661143
• 摩尔折射率: 97.0466 cm^3
• 极化性: 37.771107 Å^3
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.27
• LOG S: -3.04
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 7