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

• ChemBase编号: 719241
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c12nc([nH]c1CCCNC2=O)C1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H21N3O2/c1-2-19-9-14(6-4-7-14)13-16-10-5-3-8-15-12(18)11(10)17-13/h2-9H2,1H3,(H,15,18)(H,16,17)
• InChIKey: BOVFGVJAEPCIJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.392395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1823784
• LogD (pH = 7.4): 1.1821984
• Log P: 1.1861005
• 摩尔折射率: 72.7744 cm^3
• 极化性: 27.578321 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -1.83
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4