5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-2-(thiophen-3-yl)-1,3-oxazole

• ChemBase编号: 842725
• 分子式: C16H17N3OS2
• 平均质量: 331.45568
• 单一同位素质量: 331.08130418
• SMILES: c1(nc(c(o1)C)CN1C(c2nccs2)CCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nccs1)c1cscc1
• InChI: InChI=1S/C16H17N3OS2/c1-11-13(18-15(20-11)12-4-7-21-10-12)9-19-6-2-3-14(19)16-17-5-8-22-16/h4-5,7-8,10,14H,2-3,6,9H2,1H3
• InChIKey: QAIOYSVAMAGJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-2-(thiophen-3-yl)-1,3-oxazole
• IUPAC传统名: 5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-2-(thiophen-3-yl)-1,3-oxazole
• 别名: 5-methyl-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}-2-(3-thienyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.029911
• LogD (pH = 7.4): 2.9716787
• Log P: 3.0169654
• 摩尔折射率: 98.5793 cm^3
• 极化性: 34.40117 Å^3
• 极化表面积: 42.16 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: 2.62
• LOG S: -3.25
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4