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

• ChemBase编号: 778326
• 分子式: C17H17N3O4S2
• 平均质量: 391.46458
• 单一同位素质量: 391.06604804
• SMILES: S(=O)(=O)(NCc1noc(c1)C)c1cc(C(=O)NCc2sccc2)ccc1
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NCc1cccs1
• InChI: InChI=1S/C17H17N3O4S2/c1-12-8-14(20-24-12)10-19-26(22,23)16-6-2-4-13(9-16)17(21)18-11-15-5-3-7-25-15/h2-9,19H,10-11H2,1H3,(H,18,21)
• InChIKey: LUQYRPMVXWSYCX-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-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 3-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-N-(thiophen-2-ylmethyl)benzamide
• 别名: 3-({[(5-methylisoxazol-3-yl)methyl]amino}sulfonyl)-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.86406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8846573
• LogD (pH = 7.4): 1.883356
• Log P: 1.8846753
• 摩尔折射率: 99.2723 cm^3
• 极化性: 37.8099 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.66
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6