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

• ChemBase编号: 431603
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c12nc([nH]c1CCCNC2=O)COc1ccccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)COc1ccccc1
• InChI: InChI=1S/C14H15N3O2/c18-14-13-11(7-4-8-15-14)16-12(17-13)9-19-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,15,18)(H,16,17)
• InChIKey: KHMVLCMPTROZDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.492258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2026563
• LogD (pH = 7.4): 1.1739686
• Log P: 1.2034616
• 摩尔折射率: 70.9608 cm^3
• 极化性: 26.899086 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.32
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3