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

• ChemBase编号: 596416
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: c12nc(c3nc4c([nH]3)ccc(c4)F)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)c1[nH]c2c(n1)C(=O)NCC(C2)(C)C
• InChI: InChI=1S/C16H16FN5O/c1-16(2)6-11-12(15(23)18-7-16)22-14(21-11)13-19-9-4-3-8(17)5-10(9)20-13/h3-5H,6-7H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: XCZKKHOFRCBKMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4923553
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1258419
• LogD (pH = 7.4): 1.9213355
• Log P: 2.1377423
• 摩尔折射率: 103.6216 cm^3
• 极化性: 32.047825 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 2.88
• LOG S: -3.98
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1