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

• ChemBase编号: 443266
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c12nc([nH]c1CCCNC2=O)CCOc1ccccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCOc1ccccc1
• InChI: InChI=1S/C15H17N3O2/c19-15-14-12(7-4-9-16-15)17-13(18-14)8-10-20-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,16,19)(H,17,18)
• InChIKey: OYALBCJNPZTKIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.724047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4331968
• LogD (pH = 7.4): 1.4385803
• Log P: 1.4404744
• 摩尔折射率: 75.6602 cm^3
• 极化性: 28.662775 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: 1.56
• LOG S: -2.51
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4