N-[(3S,4R)-4-ethoxyoxolan-3-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 438630
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: c1(n2c(nc1C)scc2)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: Cc1nc2n(c1C(=O)N[C@H]1COC[C@@H]1OCC)ccs2
• InChI: InChI=1S/C13H17N3O3S/c1-3-19-10-7-18-6-9(10)15-12(17)11-8(2)14-13-16(11)4-5-20-13/h4-5,9-10H,3,6-7H2,1-2H3,(H,15,17)/t9-,10-/m0/s1
• InChIKey: JGZNHVNWIOGBKH-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.81224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12894826
• LogD (pH = 7.4): 0.12979372
• Log P: 0.12980454
• 摩尔折射率: 86.1635 cm^3
• 极化性: 28.40031 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 1.76
• LOG S: -2.86
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4