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

• ChemBase编号: 722703
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: n1c(c(oc1c1sccc1)C)CN1C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C17H19N3O2S/c1-11-9-13(19-22-11)15-5-3-7-20(15)10-14-12(2)21-17(18-14)16-6-4-8-23-16/h4,6,8-9,15H,3,5,7,10H2,1-2H3
• InChIKey: KQYDSFZRGBINOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-2-(thiophen-2-yl)-1,3-oxazole
• IUPAC传统名: 5-methyl-4-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-2-(thiophen-2-yl)-1,3-oxazole
• 别名: 5-methyl-3-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-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): 2.1110153
• LogD (pH = 7.4): 2.897908
• Log P: 2.927291
• 摩尔折射率: 99.8975 cm^3
• 极化性: 34.378635 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.43
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4