1-(3-oxo-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)azepan-2-one

• ChemBase编号: 524609
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)CCN1C(=O)CCCCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CCN1CCCCCC1=O
• InChI: InChI=1S/C21H26N4O2/c26-19-9-5-2-6-12-24(19)14-11-20(27)25-13-10-17-18(15-25)23-21(22-17)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,22,23)
• InChIKey: KKKVARYVKLZIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-oxo-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)azepan-2-one
• IUPAC传统名: 1-(3-oxo-3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)azepan-2-one
• 别名: 1-[3-oxo-3-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]azepan-2-one

理论计算性质

JChem

• Acid pKa: 11.740061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0963243
• LogD (pH = 7.4): 1.3280184
• Log P: 1.332043
• 摩尔折射率: 114.2005 cm^3
• 极化性: 40.459106 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.1
• LOG S: -3.67
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4