3-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 354248
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(NCc1noc(c1)C)c1cc(C(=O)NCC2OCCC2)ccc1
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C17H21N3O5S/c1-12-8-14(20-25-12)10-19-26(22,23)16-6-2-4-13(9-16)17(21)18-11-15-5-3-7-24-15/h2,4,6,8-9,15,19H,3,5,7,10-11H2,1H3,(H,18,21)
• InChIKey: QWTPBFHQRTYOMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-({[(5-methylisoxazol-3-yl)methyl]amino}sulfonyl)-N-(tetrahydrofuran-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): 0.66589177
• LogD (pH = 7.4): 0.6645915
• Log P: 0.66590977
• 摩尔折射率: 96.0245 cm^3
• 极化性: 36.903828 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: 0.12
• LOG S: -3.38
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6