3-(benzenesulfonyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 408366
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCS(=O)(=O)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H21N3O4S/c1-12(2)16-17-14(18-23-16)11-19(3)15(20)9-10-24(21,22)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
• InChIKey: BHZDFPZSCWEXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzenesulfonyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(benzenesulfonyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(phenylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 18.446278
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7483459
• LogD (pH = 7.4): 1.7483459
• Log P: 1.7483459
• 摩尔折射率: 90.7597 cm^3
• 极化性: 35.10015 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.32
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7