N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 731495
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1noc(c1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C17H15N5O2S/c1-11-20-22-10-13(19-17(22)25-11)7-8-18-16(23)14-9-15(24-21-14)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,18,23)
• InChIKey: YUYWATCFJDHCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.745901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.337317
• LogD (pH = 7.4): 2.3406143
• Log P: 2.3406582
• 摩尔折射率: 114.8984 cm^3
• 极化性: 35.93743 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.67
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5