2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 504939
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)CC1C=CS(=O)(=O)C1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-4-18(9-13-16-14(22-17-13)7-11(2)3)15(19)8-12-5-6-23(20,21)10-12/h5-6,11-12H,4,7-10H2,1-3H3
• InChIKey: BFGXWOBMJJLKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.775811
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7183693
• LogD (pH = 7.4): 0.7183694
• Log P: 0.7183694
• 摩尔折射率: 87.9873 cm^3
• 极化性: 33.80671 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: -1.2
• LOG S: -1.98
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7