N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 534080
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c12nc(cn1ncs2)C(NC(=O)C1(COC)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1nc2n(c1)ncs2)C
• InChI: InChI=1S/C13H18N4O2S/c1-9(10-6-17-12(16-10)20-8-14-17)15-11(18)13(7-19-2)4-3-5-13/h6,8-9H,3-5,7H2,1-2H3,(H,15,18)
• InChIKey: GIFYVEWMTRSONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.805212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5198079
• LogD (pH = 7.4): 1.5202754
• Log P: 1.5202829
• 摩尔折射率: 96.5251 cm^3
• 极化性: 28.927649 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.13
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5