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

• ChemBase编号: 785618
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H17N3O/c22-18-17-15(6-3-9-19-18)20-16(21-17)11-12-7-8-13-4-1-2-5-14(13)10-12/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,19,22)(H,20,21)
• InChIKey: OFUHGCGWSVRNFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.641482
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.504258
• LogD (pH = 7.4): 2.5081193
• Log P: 2.5103745
• 摩尔折射率: 86.1708 cm^3
• 极化性: 33.655674 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.7
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2