2-(2,6-difluoro-3-methylphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 417897
• 分子式: C14H13F2N3O
• 平均质量: 277.2693264
• 单一同位素质量: 277.10266849
• SMILES: c12nc(c3c(c(ccc3F)C)F)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C14H13F2N3O/c1-7-4-5-8(15)10(11(7)16)13-18-9-3-2-6-17-14(20)12(9)19-13/h4-5H,2-3,6H2,1H3,(H,17,20)(H,18,19)
• InChIKey: QOJGMPIMQSYNEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.883886
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.385338
• LogD (pH = 7.4): 2.280952
• Log P: 2.3870888
• 摩尔折射率: 81.1336 cm^3
• 极化性: 26.230618 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: 2.67
• LOG S: -4.25
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1