methyl 4-methyl-2-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]acetamido}-1,3-thiazole-5-carboxylate

• ChemBase编号: 773110
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c1(sc(nc1C)NC(=O)CN1C(c2onc(c2)C)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)CN1CCCC1c1onc(c1)C
• InChI: InChI=1S/C16H20N4O4S/c1-9-7-12(24-19-9)11-5-4-6-20(11)8-13(21)18-16-17-10(2)14(25-16)15(22)23-3/h7,11H,4-6,8H2,1-3H3,(H,17,18,21)
• InChIKey: SQNYRJFGAVJBJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-2-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]acetamido}-1,3-thiazole-5-carboxylate
• IUPAC传统名: methyl 4-methyl-2-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]acetamido}-1,3-thiazole-5-carboxylate
• 别名: methyl 4-methyl-2-({[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]acetyl}amino)-1,3-thiazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 10.461255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.865977
• LogD (pH = 7.4): 1.3084351
• Log P: 1.3187383
• 摩尔折射率: 93.1674 cm^3
• 极化性: 34.850506 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.41
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6