N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[(2-hydroxyethyl)sulfamoyl]benzamide

• ChemBase编号: 772407
• 分子式: C15H19N3O5S
• 平均质量: 353.39346
• 单一同位素质量: 353.10454172
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2onc(c2)CC)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)NCc1onc(c1)CC
• InChI: InChI=1S/C15H19N3O5S/c1-2-12-9-13(23-18-12)10-16-15(20)11-3-5-14(6-4-11)24(21,22)17-7-8-19/h3-6,9,17,19H,2,7-8,10H2,1H3,(H,16,20)
• InChIKey: MGRBYFPTARRIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[(2-hydroxyethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[(2-hydroxyethyl)sulfamoyl]benzamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-4-{[(2-hydroxyethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.8898325
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.028073644
• LogD (pH = 7.4): 0.02684929
• Log P: 0.028092656
• 摩尔折射率: 88.5305 cm^3
• 极化性: 33.89189 Å^3
• 极化表面积: 121.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.38
• LOG S: -2.1
• 极化表面积: 121.53 Å^2
• 可自由旋转的化学键: 7