6-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 596574
• 分子式: C12H13N5O3S
• 平均质量: 307.32832
• 单一同位素质量: 307.0739103
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCCOc1nonc1C
• InChI: InChI=1S/C12H13N5O3S/c1-7-9(17-4-6-21-12(17)14-7)10(18)13-3-5-19-11-8(2)15-20-16-11/h4,6H,3,5H2,1-2H3,(H,13,18)
• InChIKey: JCLNMMVNJYMJDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.747432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12319446
• LogD (pH = 7.4): -0.12234982
• Log P: -0.12233902
• 摩尔折射率: 87.7843 cm^3
• 极化性: 27.647316 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.59
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5