N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 762490
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C13H14N4O2S/c1-3-9-6-10(19-15-9)7-16(2)12(18)11-8-17-4-5-20-13(17)14-11/h4-6,8H,3,7H2,1-2H3
• InChIKey: HVHFQIOCDFCMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3179843
• LogD (pH = 7.4): 1.3180187
• Log P: 1.3180192
• 摩尔折射率: 87.1627 cm^3
• 极化性: 27.780033 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.63
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4