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

• ChemBase编号: 633147
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: c12nc([nH]c1CCCNC2=O)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C17H15N3O/c21-17-15-14(9-4-10-18-17)19-16(20-15)13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8H,4,9-10H2,(H,18,21)(H,19,20)
• InChIKey: IOQFORRCIBOAHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.781384
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5766783
• LogD (pH = 7.4): 2.5622537
• Log P: 2.5777404
• 摩尔折射率: 92.1098 cm^3
• 极化性: 32.591827 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.82
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1