N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 795254
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)ccc1)NCCc1nc(on1)CO
• Canonical SMILES: OCc1onc(n1)CCNS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H20N4O5S/c21-11-15-18-14(19-25-15)6-7-17-26(23,24)13-5-3-4-12(10-13)16(22)20-8-1-2-9-20/h3-5,10,17,21H,1-2,6-9,11H2
• InChIKey: NJIPEUWXQHAPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.879767
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.11606284
• LogD (pH = 7.4): 0.11476678
• Log P: 0.11607949
• 摩尔折射率: 95.1071 cm^3
• 极化性: 36.086082 Å^3
• 极化表面积: 125.63 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: 7
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.51
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 6