5-cyclopropyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 743391
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H17N3O4S/c16-23(20,21)12-5-1-10(2-6-12)7-8-17-15(19)13-14(11-3-4-11)22-9-18-13/h1-2,5-6,9,11H,3-4,7-8H2,(H,17,19)(H2,16,20,21)
• InChIKey: DWVXBPMKLGCKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-5-cyclopropyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.2237625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6177923
• LogD (pH = 7.4): 0.6172227
• Log P: 0.61779964
• 摩尔折射率: 84.2391 cm^3
• 极化性: 32.518967 Å^3
• 极化表面积: 115.29 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.9
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 6