N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-sulfamoylbutanamide

• ChemBase编号: 578875
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: S(=O)(=O)(N)CCCC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CCCS(=O)(=O)N)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C15H19N3O4S/c1-18(15(19)8-5-9-23(16,20)21)11-13-10-14(17-22-13)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H2,16,20,21)
• InChIKey: JWUULJZRTDRTOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-sulfamoylbutanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-sulfamoylbutanamide
• 别名: 4-(aminosulfonyl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30310112
• LogD (pH = 7.4): 0.30308256
• Log P: 0.3031018
• 摩尔折射率: 86.0416 cm^3
• 极化性: 34.849617 Å^3
• 极化表面积: 106.5 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: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.56
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 7