3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 511777
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nc(on1)CCC(=O)N1CC(c2n(ccn2)C)CCC1)c1occc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H21N5O3/c1-22-10-8-19-18(22)13-4-2-9-23(12-13)16(24)7-6-15-20-17(21-26-15)14-5-3-11-25-14/h3,5,8,10-11,13H,2,4,6-7,9,12H2,1H3
• InChIKey: JHVUBJBIIZYHLV-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-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82200086
• LogD (pH = 7.4): 1.5073
• Log P: 1.5387213
• 摩尔折射率: 105.3601 cm^3
• 极化性: 36.030453 Å^3
• 极化表面积: 90.19 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: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.71
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 5