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

• ChemBase编号: 558568
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c12nc([nH]c1CCCNC2=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H15N3O2/c18-8-9-3-5-10(6-4-9)13-16-11-2-1-7-15-14(19)12(11)17-13/h3-6,18H,1-2,7-8H2,(H,15,19)(H,16,17)
• InChIKey: SENXBPPVXSKNGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8949585
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.81966436
• LogD (pH = 7.4): 0.8089232
• Log P: 0.8209138
• 摩尔折射率: 82.4755 cm^3
• 极化性: 27.499178 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: 0.83
• LOG S: -2.52
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2