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

• ChemBase编号: 719700
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: c12nc(c3cc(no3)c3ncccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1onc(c1)c1ccccn1
• InChI: InChI=1S/C15H13N5O2/c21-15-13-10(5-3-7-17-15)18-14(19-13)12-8-11(20-22-12)9-4-1-2-6-16-9/h1-2,4,6,8H,3,5,7H2,(H,17,21)(H,18,19)
• InChIKey: FWEDTWUJPKFHOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9515657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0608184
• LogD (pH = 7.4): 0.62177217
• Log P: 1.0740637
• 摩尔折射率: 89.2144 cm^3
• 极化性: 31.116348 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.55
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2