3-[(oxolan-3-yl)sulfamoyl]-N-[2-(pyrazin-2-yl)ethyl]benzamide

• ChemBase编号: 794107
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCCc2nccnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCCc1cnccn1
• InChI: InChI=1S/C17H20N4O4S/c22-17(20-6-4-14-11-18-7-8-19-14)13-2-1-3-16(10-13)26(23,24)21-15-5-9-25-12-15/h1-3,7-8,10-11,15,21H,4-6,9,12H2,(H,20,22)
• InChIKey: IDJFOHLVLZTPPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.866433
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6139128
• LogD (pH = 7.4): -0.6152038
• Log P: -0.6138917
• 摩尔折射率: 95.1738 cm^3
• 极化性: 37.323807 Å^3
• 极化表面积: 110.28 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: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.66
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 6