5-methyl-3-[1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole

• ChemBase编号: 659332
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: c1(noc(c1)C)C1N(Cc2nccs2)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1nccs1
• InChI: InChI=1S/C12H15N3OS/c1-9-7-10(14-16-9)11-3-2-5-15(11)8-12-13-4-6-17-12/h4,6-7,11H,2-3,5,8H2,1H3
• InChIKey: AGXKADARCIQJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC传统名: 5-methyl-3-[1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
• 别名: 5-methyl-3-[1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0562927
• LogD (pH = 7.4): 1.6194258
• Log P: 1.6344073
• 摩尔折射率: 67.1045 cm^3
• 极化性: 25.473036 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.42
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3