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

• ChemBase编号: 437577
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(on1)CCC(=O)N1C(CCn2cncc2)CCCC1)c1occc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H23N5O3/c25-18(7-6-17-21-19(22-27-17)16-5-3-13-26-16)24-10-2-1-4-15(24)8-11-23-12-9-20-14-23/h3,5,9,12-15H,1-2,4,6-8,10-11H2
• InChIKey: FEMJEOJSFVDFMQ-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-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0101117
• LogD (pH = 7.4): 1.5846317
• Log P: 1.660676
• 摩尔折射率: 110.0438 cm^3
• 极化性: 37.942364 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.36
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 7