methyl (2S)-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 788843
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1[C@H](C(=O)OC)CCC1)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C16H20N2O3S/c1-10-6-7-14(22-10)15-17-12(11(2)21-15)9-18-8-4-5-13(18)16(19)20-3/h6-7,13H,4-5,8-9H2,1-3H3/t13-/m0/s1
• InChIKey: ZPIYTCFYLIOLAC-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4606438
• LogD (pH = 7.4): 2.8197925
• Log P: 2.8269775
• 摩尔折射率: 95.1254 cm^3
• 极化性: 33.256718 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 3.19
• LOG S: -3.17
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4