3-[5-({2-[5-(oxan-2-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 602002
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(noc1Cn1c(c2oc(cc2)C2OCCCC2)ncc1)c1cnccc1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)c1nccn1Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H19N5O3/c1-2-11-26-15(5-1)16-6-7-17(27-16)20-22-9-10-25(20)13-18-23-19(24-28-18)14-4-3-8-21-12-14/h3-4,6-10,12,15H,1-2,5,11,13H2
• InChIKey: LPFQXLPTWIUOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({2-[5-(oxan-2-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 3-[5-({2-[5-(oxan-2-yl)furan-2-yl]imidazol-1-yl}methyl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 3-[5-({2-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4530878
• LogD (pH = 7.4): 2.5365572
• Log P: 2.5377333
• 摩尔折射率: 122.4687 cm^3
• 极化性: 39.315586 Å^3
• 极化表面积: 92.0 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: 1.95
• LOG S: -3.62
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 5