N-(oxan-2-ylmethyl)-3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 715897
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NCC2OCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nocc1)NCC1CCCCO1
• InChI: InChI=1S/C17H21N3O5S/c21-17(18-12-15-5-1-2-8-24-15)13-4-3-6-16(10-13)26(22,23)19-11-14-7-9-25-20-14/h3-4,6-7,9-10,15,19H,1-2,5,8,11-12H2,(H,18,21)
• InChIKey: HLQVUSUDBWRNNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864367
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91090024
• LogD (pH = 7.4): 0.9095988
• Log P: 0.9109171
• 摩尔折射率: 95.4758 cm^3
• 极化性: 36.977222 Å^3
• 极化表面积: 110.53 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: 0.22
• LOG S: -3.46
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6