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

• ChemBase编号: 491361
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(noc1CN1C(c2noc(c2)C(C)C)CCC1)c1occc1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1Cc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C17H20N4O3/c1-11(2)15-9-12(19-23-15)13-5-3-7-21(13)10-16-18-17(20-24-16)14-6-4-8-22-14/h4,6,8-9,11,13H,3,5,7,10H2,1-2H3
• InChIKey: DJTYCVUDVCJVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-5-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(furan-2-yl)-5-{[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-(2-furyl)-5-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7483392
• LogD (pH = 7.4): 3.220488
• Log P: 3.231517
• 摩尔折射率: 99.3098 cm^3
• 极化性: 33.658733 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.62
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5