5-cyclopropyl-N-[(4-sulfamoylphenyl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 558321
• 分子式: C14H15N3O4S
• 平均质量: 321.3516
• 单一同位素质量: 321.07832698
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H15N3O4S/c15-22(19,20)11-5-1-9(2-6-11)7-16-14(18)12-13(10-3-4-10)21-8-17-12/h1-2,5-6,8,10H,3-4,7H2,(H,16,18)(H2,15,19,20)
• InChIKey: NRXLARKNBHBJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(4-sulfamoylphenyl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(4-sulfamoylphenyl)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.217197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.329131
• LogD (pH = 7.4): 0.32855278
• Log P: 0.32913843
• 摩尔折射率: 79.4841 cm^3
• 极化性: 30.691502 Å^3
• 极化表面积: 115.29 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: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.86
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 5