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

• ChemBase编号: 736444
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c12nc([nH]c1CCCNC2=O)C1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H19N3O2/c17-8-13(5-1-2-6-13)12-15-9-4-3-7-14-11(18)10(9)16-12/h17H,1-8H2,(H,14,18)(H,15,16)
• InChIKey: FJMPSRRUHHKXTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.395284
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6269938
• LogD (pH = 7.4): 0.62685776
• Log P: 0.63073474
• 摩尔折射率: 67.8756 cm^3
• 极化性: 25.674635 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 0.28
• LOG S: -2.57
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2