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

• ChemBase编号: 461275
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCOC2)ccc1)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1c[nH]cn1)NC1COCC1
• InChI: InChI=1S/C16H20N4O4S/c21-16(20-14-5-7-24-10-14)12-2-1-3-15(8-12)25(22,23)19-6-4-13-9-17-11-18-13/h1-3,8-9,11,14,19H,4-7,10H2,(H,17,18)(H,20,21)
• InChIKey: KIZSIOZYAVISCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.882547
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0858568
• LogD (pH = 7.4): -0.35023516
• Log P: -0.29701692
• 摩尔折射率: 92.4424 cm^3
• 极化性: 35.941105 Å^3
• 极化表面积: 113.18 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: 3
• Log P: -0.4
• LOG S: -2.83
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 6