3-[(oxolan-3-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 641894
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ncncc2)ccc1)NCC1COCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1COCC1)NCc1ccncn1
• InChI: InChI=1S/C17H20N4O4S/c22-17(19-10-15-4-6-18-12-20-15)14-2-1-3-16(8-14)26(23,24)21-9-13-5-7-25-11-13/h1-4,6,8,12-13,21H,5,7,9-11H2,(H,19,22)
• InChIKey: XWCWONJXQKMNLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-3-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-[(oxolan-3-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: N-(pyrimidin-4-ylmethyl)-3-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.882622
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22156046
• LogD (pH = 7.4): -0.22278583
• Log P: -0.22152144
• 摩尔折射率: 96.4361 cm^3
• 极化性: 37.32582 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: -0.45
• LOG S: -2.87
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 6