N-(oxan-3-ylmethyl)-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 654066
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCC2COCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1)NCC1CCCOC1
• InChI: InChI=1S/C17H22N4O4S/c22-17(18-10-13-3-2-8-25-12-13)14-4-1-5-16(9-14)26(23,24)20-11-15-6-7-19-21-15/h1,4-7,9,13,20H,2-3,8,10-12H2,(H,18,22)(H,19,21)
• InChIKey: XISVCGYRVBMSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-3-ylmethyl)-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(oxan-3-ylmethyl)-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• 别名: 3-{[(1H-pyrazol-3-ylmethyl)amino]sulfonyl}-N-(tetrahydro-2H-pyran-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.86458
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.45066783
• LogD (pH = 7.4): 0.44942322
• Log P: 0.4507416
• 摩尔折射率: 98.0602 cm^3
• 极化性: 37.76324 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: 0.28
• LOG S: -3.51
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 6