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

• ChemBase编号: 825937
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(C2N(Cc3n(c4nccs4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cccn1c1nccs1)C
• InChI: InChI=1S/C17H20N4OS/c1-12-16(13(2)22-19-12)15-6-4-8-20(15)11-14-5-3-9-21(14)17-18-7-10-23-17/h3,5,7,9-10,15H,4,6,8,11H2,1-2H3
• InChIKey: HBQDVAKDTBQMCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 3,5-dimethyl-4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}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): 0.6541387
• LogD (pH = 7.4): 2.4043279
• Log P: 3.0247197
• 摩尔折射率: 101.9193 cm^3
• 极化性: 34.52852 Å^3
• 极化表面积: 47.09 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: 2.79
• LOG S: -2.97
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4