N-methyl-5-{3-[(propan-2-yl)carbamoyl]benzenesulfonamidomethyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 713380
• 分子式: C15H19N5O5S
• 平均质量: 381.40686
• 单一同位素质量: 381.11068973
• SMILES: c1(nc(on1)CNS(=O)(=O)c1cc(C(=O)NC(C)C)ccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C15H19N5O5S/c1-9(2)18-14(21)10-5-4-6-11(7-10)26(23,24)17-8-12-19-13(20-25-12)15(22)16-3/h4-7,9,17H,8H2,1-3H3,(H,16,22)(H,18,21)
• InChIKey: UQZCSEALVZMKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{3-[(propan-2-yl)carbamoyl]benzenesulfonamidomethyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[3-(isopropylcarbamoyl)benzenesulfonamidomethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[({3-[(isopropylamino)carbonyl]phenyl}sulfonyl)amino]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.856782
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.076993465
• LogD (pH = 7.4): 0.07562728
• Log P: 0.07701106
• 摩尔折射率: 94.4468 cm^3
• 极化性: 35.41195 Å^3
• 极化表面积: 143.29 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: 7
• 质子供体: 3
• Log P: 0.02
• LOG S: -3.31
• 极化表面积: 143.29 Å^2
• 可自由旋转的化学键: 6