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

• ChemBase编号: 412513
• 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)NCC2COCC2)ccc1
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NCC1COCC1
• InChI: InChI=1S/C17H21N3O5S/c1-12-7-15(20-25-12)10-19-26(22,23)16-4-2-3-14(8-16)17(21)18-9-13-5-6-24-11-13/h2-4,7-8,13,19H,5-6,9-11H2,1H3,(H,18,21)
• InChIKey: MHAKMDFQKKUGKR-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-3-ylmethyl)benzamide
• IUPAC传统名: 3-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-N-(oxolan-3-ylmethyl)benzamide
• 别名: 3-({[(5-methylisoxazol-3-yl)methyl]amino}sulfonyl)-N-(tetrahydrofuran-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.864516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26607758
• LogD (pH = 7.4): 0.2647778
• Log P: 0.26609564
• 摩尔折射率: 96.3635 cm^3
• 极化性: 36.903843 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: 0.11
• LOG S: -3.37
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6