2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 760650
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: c12nc(c3nc(on3)C3OCCC3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1noc(n1)C1CCCO1
• InChI: InChI=1S/C13H15N5O3/c19-12-9-7(3-1-5-14-12)15-10(16-9)11-17-13(21-18-11)8-4-2-6-20-8/h8H,1-6H2,(H,14,19)(H,15,16)
• InChIKey: NZMGQVJUBAKYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 6.052588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4073907
• LogD (pH = 7.4): -0.25203878
• Log P: 0.4978437
• 摩尔折射率: 94.731 cm^3
• 极化性: 26.99631 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.09
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 2