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

• ChemBase编号: 332753
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12nc([nH]c1CCCNC2=O)CCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C17H21N3O2/c1-2-22-14-8-4-3-6-12(14)9-10-15-19-13-7-5-11-18-17(21)16(13)20-15/h3-4,6,8H,2,5,7,9-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: WZHSUMIKEFYURD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.957499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1523383
• LogD (pH = 7.4): 2.163393
• Log P: 2.1646032
• 摩尔折射率: 85.5334 cm^3
• 极化性: 32.263577 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.46
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5