3-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(oxan-2-ylmethyl)benzamide

• ChemBase编号: 784394
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1cc(C(=O)NCC2OCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ncc[nH]1)NCC1CCCCO1
• InChI: InChI=1S/C17H22N4O4S/c22-17(20-11-14-5-1-2-9-25-14)13-4-3-6-15(10-13)26(23,24)21-12-16-18-7-8-19-16/h3-4,6-8,10,14,21H,1-2,5,9,11-12H2,(H,18,19)(H,20,22)
• InChIKey: POCFRAYJULTGRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.859675
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.20283905
• LogD (pH = 7.4): 0.39434552
• Log P: 0.41959625
• 摩尔折射率: 96.8378 cm^3
• 极化性: 37.769882 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: 0.14
• LOG S: -3.39
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 6