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

• ChemBase编号: 672684
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: c12nc([nH]c1CCCNC2=O)c1c2c(ncc1)cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccnc2c1cccc2
• InChI: InChI=1S/C16H14N4O/c21-16-14-13(6-3-8-18-16)19-15(20-14)11-7-9-17-12-5-2-1-4-10(11)12/h1-2,4-5,7,9H,3,6,8H2,(H,18,21)(H,19,20)
• InChIKey: LBSZLKDEUKXQDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.725084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7386856
• LogD (pH = 7.4): 1.7282696
• Log P: 1.7459183
• 摩尔折射率: 89.5809 cm^3
• 极化性: 31.678051 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1