4-(methoxymethyl)-5-methyl-N-[(4-sulfamoylphenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 538034
• 分子式: C14H17N3O5S
• 平均质量: 339.36688
• 单一同位素质量: 339.08889166
• SMILES: c1(c(c(on1)C)COC)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: COCc1c(C)onc1C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H17N3O5S/c1-9-12(8-21-2)13(17-22-9)14(18)16-7-10-3-5-11(6-4-10)23(15,19)20/h3-6H,7-8H2,1-2H3,(H,16,18)(H2,15,19,20)
• InChIKey: KRPCLRDIAANVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-5-methyl-N-[(4-sulfamoylphenyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(methoxymethyl)-5-methyl-N-[(4-sulfamoylphenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.212988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2037924
• LogD (pH = 7.4): 0.20320849
• Log P: 0.20379984
• 摩尔折射率: 84.5904 cm^3
• 极化性: 32.14395 Å^3
• 极化表面积: 124.52 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: -0.89
• LOG S: -2.23
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 6