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

• ChemBase编号: 860079
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(NCc1noc(c1)C)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C16H20N4O4S/c1-11-7-14(20-24-11)10-18-25(22,23)15-4-2-3-12(8-15)16(21)19-13-5-6-17-9-13/h2-4,7-8,13,17-18H,5-6,9-10H2,1H3,(H,19,21)
• InChIKey: ZADAYMDRRCKSLF-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-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-({[(5-methylisoxazol-3-yl)methyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.755606
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3991125
• LogD (pH = 7.4): -2.908839
• Log P: -0.93684256
• 摩尔折射率: 93.0608 cm^3
• 极化性: 35.86755 Å^3
• 极化表面积: 113.33 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: 3
• Log P: -0.07
• LOG S: -3.11
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 5