5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]-2-(3-methylthiophen-2-yl)-1,3-oxazole

• ChemBase编号: 722244
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: c1(nc(c(o1)C)CN1C(CCC1)C)c1c(ccs1)C
• Canonical SMILES: CC1CCCN1Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C15H20N2OS/c1-10-6-8-19-14(10)15-16-13(12(3)18-15)9-17-7-4-5-11(17)2/h6,8,11H,4-5,7,9H2,1-3H3
• InChIKey: SJBNWLVDKYJVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]-2-(3-methylthiophen-2-yl)-1,3-oxazole
• IUPAC传统名: 5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]-2-(3-methylthiophen-2-yl)-1,3-oxazole
• 别名: 5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]-2-(3-methyl-2-thienyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.77973366
• LogD (pH = 7.4): 2.5468879
• Log P: 3.2752793
• 摩尔折射率: 88.9301 cm^3
• 极化性: 30.619919 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.07
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3