N-[(5-methylpyrazin-2-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 755366
• 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)NCc2ncc(nc2)C)ccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cccc(c1)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C17H20N4O4S/c1-12-8-19-15(9-18-12)10-20-17(22)13-3-2-4-16(7-13)26(23,24)21-14-5-6-25-11-14/h2-4,7-9,14,21H,5-6,10-11H2,1H3,(H,20,22)
• InChIKey: GZIYXTMHUBYEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.865922
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7195661
• LogD (pH = 7.4): -0.7208481
• Log P: -0.71953434
• 摩尔折射率: 95.0659 cm^3
• 极化性: 37.249653 Å^3
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.12
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 5