2-(3-phenyl-1,2-oxazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 583901
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c12nc(c3cc(no3)c3ccccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H14N4O2/c21-16-14-11(7-4-8-17-16)18-15(19-14)13-9-12(20-22-13)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,17,21)(H,18,19)
• InChIKey: YWLPOAXTRAOVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenyl-1,2-oxazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(3-phenyl-1,2-oxazol-5-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3-phenylisoxazol-5-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 6.9632096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8929904
• LogD (pH = 7.4): 1.459199
• Log P: 1.9058858
• 摩尔折射率: 91.7433 cm^3
• 极化性: 31.998512 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.56
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 2