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

• ChemBase编号: 709790
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: S(=O)(=O)(NCc1noc(c1)C)c1cc(C(=O)NC2CCOC2)ccc1
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1COCC1
• InChI: InChI=1S/C16H19N3O5S/c1-11-7-14(19-24-11)9-17-25(21,22)15-4-2-3-12(8-15)16(20)18-13-5-6-23-10-13/h2-4,7-8,13,17H,5-6,9-10H2,1H3,(H,18,20)
• InChIKey: ISDNREOJRRNQPU-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-yl)benzamide
• IUPAC传统名: 3-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• 别名: 3-({[(5-methylisoxazol-3-yl)methyl]amino}sulfonyl)-N-(tetrahydrofuran-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.864068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14852908
• LogD (pH = 7.4): 0.14722791
• Log P: 0.1485471
• 摩尔折射率: 91.3799 cm^3
• 极化性: 35.07838 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 5
• 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: -3.08
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 5