N-(oxolan-3-yl)-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 855504
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCOC2)ccc1)NCCc1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccccn1)NC1COCC1
• InChI: InChI=1S/C18H21N3O4S/c22-18(21-16-8-11-25-13-16)14-4-3-6-17(12-14)26(23,24)20-10-7-15-5-1-2-9-19-15/h1-6,9,12,16,20H,7-8,10-11,13H2,(H,21,22)
• InChIKey: HPHAVGLDGGSPQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.882612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5598521
• LogD (pH = 7.4): 0.60193294
• Log P: 0.6037807
• 摩尔折射率: 97.3307 cm^3
• 极化性: 38.18292 Å^3
• 极化表面积: 97.39 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: 0.49
• LOG S: -1.06
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6