3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 342750
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCc2nc(no2)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H21N5O4/c1-11(2)16-20-18(27-21-16)12-5-3-9-23(12)15(24)8-7-14-19-17(22-26-14)13-6-4-10-25-13/h4,6,10-12H,3,5,7-9H2,1-2H3
• InChIKey: WQEPLWPNWXOHHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8520992
• LogD (pH = 7.4): 2.8520992
• Log P: 2.8520992
• 摩尔折射率: 107.0935 cm^3
• 极化性: 36.23177 Å^3
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.04
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 6