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

• ChemBase编号: 787097
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(NCC1OCCC1)c1cc(C(=O)NCc2noc(c2)C)ccc1
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C17H21N3O5S/c1-12-8-14(20-25-12)10-18-17(21)13-4-2-6-16(9-13)26(22,23)19-11-15-5-3-7-24-15/h2,4,6,8-9,15,19H,3,5,7,10-11H2,1H3,(H,18,21)
• InChIKey: UZRFRVMUOYIPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[(oxolan-2-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[(oxolan-2-ylmethyl)sulfamoyl]benzamide
• 别名: N-[(5-methylisoxazol-3-yl)methyl]-3-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.8756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6658922
• LogD (pH = 7.4): 0.6646251
• Log P: 0.66590977
• 摩尔折射率: 96.0245 cm^3
• 极化性: 36.903904 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: 0.43
• LOG S: -2.33
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6