N-(3-hydroxypropyl)-4-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 412771
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(NCc1ncc(nc1)C)c1ccc(C(=O)NCCCO)cc1
• Canonical SMILES: OCCCNC(=O)c1ccc(cc1)S(=O)(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C16H20N4O4S/c1-12-9-19-14(10-18-12)11-20-25(23,24)15-5-3-13(4-6-15)16(22)17-7-2-8-21/h3-6,9-10,20-21H,2,7-8,11H2,1H3,(H,17,22)
• InChIKey: PLBBQRMPVNYHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-4-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(3-hydroxypropyl)-4-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-(3-hydroxypropyl)-4-({[(5-methyl-2-pyrazinyl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.879586
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.250934
• LogD (pH = 7.4): -1.252176
• Log P: -1.2509029
• 摩尔折射率: 92.6135 cm^3
• 极化性: 36.064472 Å^3
• 极化表面积: 121.28 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: 6
• 质子供体: 3
• Log P: -0.61
• LOG S: -2.65
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 7