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

• ChemBase编号: 468941
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c12nc(c3nc(on3)C3CCC3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1noc(n1)C1CCC1
• InChI: InChI=1S/C13H15N5O2/c19-12-9-8(5-2-6-14-12)15-10(16-9)11-17-13(20-18-11)7-3-1-4-7/h7H,1-6H2,(H,14,19)(H,15,16)
• InChIKey: FXGNIARUFICSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyclobutyl-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-cyclobutyl-1,2,4-oxadiazol-3-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-cyclobutyl-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: 6.075697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2267091
• LogD (pH = 7.4): 0.5678632
• Log P: 1.3130647
• 摩尔折射率: 92.9915 cm^3
• 极化性: 26.174149 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -3.04
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2