3-({2-[5-(oxan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-5-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 653508
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1c(noc1C(C)C)Cn1c(c2sc(cc2)C2OCCCC2)ncc1
• Canonical SMILES: CC(c1onc(n1)Cn1ccnc1c1ccc(s1)C1CCCCO1)C
• InChI: InChI=1S/C18H22N4O2S/c1-12(2)18-20-16(21-24-18)11-22-9-8-19-17(22)15-7-6-14(25-15)13-5-3-4-10-23-13/h6-9,12-13H,3-5,10-11H2,1-2H3
• InChIKey: UHENMSVPRIXKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[5-(oxan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-isopropyl-3-({2-[5-(oxan-2-yl)thiophen-2-yl]imidazol-1-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-isopropyl-3-({2-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 极化性: 37.179733 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.751501
• LogD (pH = 7.4): 3.9914598
• Log P: 3.9957962
• 摩尔折射率: 107.4459 cm^3

Provided by Chembridge

• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.69