N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 440750
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NC(c1nc(no1)C)CC)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: CCC(c1onc(n1)C)NS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H22N4O4S/c1-3-15(16-18-12(2)19-25-16)20-26(23,24)14-8-6-7-13(11-14)17(22)21-9-4-5-10-21/h6-8,11,15,20H,3-5,9-10H2,1-2H3
• InChIKey: NLXQDJVBDPVTHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.844769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7454349
• LogD (pH = 7.4): 1.7440304
• Log P: 1.7454529
• 摩尔折射率: 97.7234 cm^3
• 极化性: 37.163326 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.47
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5