3,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole

• ChemBase编号: 484591
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(C2N(Cc3ncsc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ncsc1)C
• InChI: InChI=1S/C13H17N3OS/c1-9-13(10(2)17-15-9)12-4-3-5-16(12)6-11-7-18-8-14-11/h7-8,12H,3-6H2,1-2H3
• InChIKey: UDIYBISXSPOUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
• 别名: 3,5-dimethyl-4-[1-(1,3-thiazol-4-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): 0.18866019
• LogD (pH = 7.4): 1.4358503
• Log P: 1.5404218
• 摩尔折射率: 72.2939 cm^3
• 极化性: 27.22642 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: 0.63
• LOG S: -0.65
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3