1-(4-cyclopentylpiperazin-1-yl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 458113
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c2nnc(o2)CCC(=O)N2CCN(CC2)C2CCCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCC1)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C20H28N4O3/c1-14-13-17(15(2)26-14)20-22-21-18(27-20)7-8-19(25)24-11-9-23(10-12-24)16-5-3-4-6-16/h13,16H,3-12H2,1-2H3
• InChIKey: IROWSQBYOQRGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentylpiperazin-1-yl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-(4-cyclopentylpiperazin-1-yl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 1-cyclopentyl-4-{3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1960605
• LogD (pH = 7.4): 0.57198125
• Log P: 1.3089824
• 摩尔折射率: 114.3109 cm^3
• 极化性: 39.51755 Å^3
• 极化表面积: 75.61 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: 1.15
• LOG S: -3.05
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5