N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 572631
• 分子式: C12H18N2O4S
• 平均质量: 286.34732
• 单一同位素质量: 286.09872807
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)c(nc(s1)OC)C
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C12H18N2O4S/c1-4-18-9-6-17-5-8(9)14-11(15)10-7(2)13-12(16-3)19-10/h8-9H,4-6H2,1-3H3,(H,14,15)/t8-,9-/m0/s1
• InChIKey: PHECXRLGZKJIES-IUCAKERBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.403444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70760936
• LogD (pH = 7.4): 0.70760906
• Log P: 0.7076094
• 摩尔折射率: 69.7606 cm^3
• 极化性: 27.105045 Å^3
• 极化表面积: 69.68 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: 0.27
• LOG S: -2.83
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5