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

• ChemBase编号: 546999
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12nc([nH]c1CCCNC2=O)CCCN1CCCCCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCCN1CCCCCC1
• InChI: InChI=1S/C16H26N4O/c21-16-15-13(7-5-9-17-16)18-14(19-15)8-6-12-20-10-3-1-2-4-11-20/h1-12H2,(H,17,21)(H,18,19)
• InChIKey: FYKUHTFBSNWJQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9726715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0364332
• LogD (pH = 7.4): -0.9298691
• Log P: 1.0128043
• 摩尔折射率: 84.6251 cm^3
• 极化性: 32.073315 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.81
• LOG S: -2.87
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4