1-(methoxymethyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 678225
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: n1c(onc1CNC(=O)C1(COC)CCC1)c1sccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C14H17N3O3S/c1-19-9-14(5-3-6-14)13(18)15-8-11-16-12(20-17-11)10-4-2-7-21-10/h2,4,7H,3,5-6,8-9H2,1H3,(H,15,18)
• InChIKey: SRPAAQHRCILVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.647399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0020547
• LogD (pH = 7.4): 2.0020525
• Log P: 2.0020547
• 摩尔折射率: 89.1206 cm^3
• 极化性: 30.371645 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.62
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6