1-methanesulfonyl-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 347645
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: S(=O)(=O)(N1C(C(=O)N(Cc2nc(on2)C(C)C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C13H22N4O4S/c1-9(2)12-14-11(15-21-12)8-16(3)13(18)10-6-5-7-17(10)22(4,19)20/h9-10H,5-8H2,1-4H3
• InChIKey: BGRQBSLDFPFAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-methanesulfonyl-N-methylpyrrolidine-2-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(methylsulfonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 18.549725
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28469235
• LogD (pH = 7.4): 0.28469235
• Log P: 0.28469235
• 摩尔折射率: 81.2283 cm^3
• 极化性: 31.569153 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.59
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4