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

• ChemBase编号: 551585
• 分子式: C12H13N5O2
• 平均质量: 259.26392
• 单一同位素质量: 259.10692468
• SMILES: c12nc(c3nc(on3)C3CC3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1noc(n1)C1CC1
• InChI: InChI=1S/C12H13N5O2/c18-11-8-7(2-1-5-13-11)14-9(15-8)10-16-12(19-17-10)6-3-4-6/h6H,1-5H2,(H,13,18)(H,14,15)
• InChIKey: COQNVQVSRRUBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyclopropyl-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-cyclopropyl-1,2,4-oxadiazol-3-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-cyclopropyl-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: 6.075693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80646926
• LogD (pH = 7.4): 0.1476233
• Log P: 0.8928255
• 摩尔折射率: 88.3905 cm^3
• 极化性: 24.351954 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: 0.28
• LOG S: -2.52
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2