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

• ChemBase编号: 316273
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: n1c(c(oc1c1sccc1)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nonc1C)c1cccs1
• InChI: InChI=1S/C16H18N4O2S/c1-10-15(19-22-18-10)13-5-3-7-20(13)9-12-11(2)21-16(17-12)14-6-4-8-23-14/h4,6,8,13H,3,5,7,9H2,1-2H3
• InChIKey: LEIQWHJYWNFOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(1-{[5-methyl-2-(thiophen-2-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-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• 别名: 3-methyl-4-(1-{[5-methyl-2-(2-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): 1.3898958
• LogD (pH = 7.4): 2.0623631
• Log P: 2.0833998
• 摩尔折射率: 98.2679 cm^3
• 极化性: 33.53291 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: 2.96
• LOG S: -2.64
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4