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

• ChemBase编号: 695207
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c12nc([nH]c1CCCNC2=O)CCOc1cnccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCOc1cccnc1
• InChI: InChI=1S/C14H16N4O2/c19-14-13-11(4-2-7-16-14)17-12(18-13)5-8-20-10-3-1-6-15-9-10/h1,3,6,9H,2,4-5,7-8H2,(H,16,19)(H,17,18)
• InChIKey: MALVPDNWZMIQLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.724036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14585036
• LogD (pH = 7.4): 0.21994267
• Log P: 0.22280192
• 摩尔折射率: 73.5033 cm^3
• 极化性: 27.788387 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.67
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4