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

• ChemBase编号: 335967
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c12nc(c3nc(no3)C3CCCCC3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1onc(n1)C1CCCCC1
• InChI: InChI=1S/C15H19N5O2/c21-14-11-10(7-4-8-16-14)17-13(18-11)15-19-12(20-22-15)9-5-2-1-3-6-9/h9H,1-8H2,(H,16,21)(H,17,18)
• InChIKey: ZTHOYJADCFKWJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.679788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9718503
• LogD (pH = 7.4): 1.3494124
• Log P: 2.153543
• 摩尔折射率: 102.0677 cm^3
• 极化性: 29.82844 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: 1.95
• LOG S: -4.09
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2