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

• ChemBase编号: 548685
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c12nc(c3nc(on3)C3CCCC3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H17N5O2/c20-13-10-9(6-3-7-15-13)16-11(17-10)12-18-14(21-19-12)8-4-1-2-5-8/h8H,1-7H2,(H,15,20)(H,16,17)
• InChIKey: DMTAPJOETJLTJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyclopentyl-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-cyclopentyl-1,2,4-oxadiazol-3-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-cyclopentyl-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): 1.6469483
• LogD (pH = 7.4): 0.98810244
• Log P: 1.7333039
• 摩尔折射率: 97.5925 cm^3
• 极化性: 27.998959 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: 1.39
• LOG S: -2.48
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2