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

• ChemBase编号: 660159
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(nc(c(o1)C)CN1C(c2nonc2C)CCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nonc1C)c1cscc1
• InChI: InChI=1S/C16H18N4O2S/c1-10-15(19-22-18-10)14-4-3-6-20(14)8-13-11(2)21-16(17-13)12-5-7-23-9-12/h5,7,9,14H,3-4,6,8H2,1-2H3
• InChIKey: XDDYQUUGOKKZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-(1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• 别名: 3-methyl-4-(1-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2216836
• LogD (pH = 7.4): 2.0533392
• Log P: 2.0866935
• 摩尔折射率: 98.4838 cm^3
• 极化性: 33.525707 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.68
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4