N-[2-(4-sulfamoylphenyl)ethyl]oxolane-3-carboxamide

• ChemBase编号: 614781
• 分子式: C13H18N2O4S
• 平均质量: 298.35802
• 单一同位素质量: 298.09872807
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)C1COCC1)N
• Canonical SMILES: O=C(C1COCC1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H18N2O4S/c14-20(17,18)12-3-1-10(2-4-12)5-7-15-13(16)11-6-8-19-9-11/h1-4,11H,5-9H2,(H,15,16)(H2,14,17,18)
• InChIKey: SPJYVKNLKSUISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-sulfamoylphenyl)ethyl]oxolane-3-carboxamide
• IUPAC传统名: N-[2-(4-sulfamoylphenyl)ethyl]oxolane-3-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.2238035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05510987
• LogD (pH = 7.4): -0.055679392
• Log P: -0.05510258
• 摩尔折射率: 74.8838 cm^3
• 极化性: 29.725925 Å^3
• 极化表面积: 98.49 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: 4
• 质子供体: 2
• Log P: -1.0
• LOG S: -1.83
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5