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

• ChemBase编号: 556116
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c12nc(c3nc4c(o3)ccc(c4)OC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(o2)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H18N4O3/c1-17(2)7-11-13(15(22)18-8-17)21-14(19-11)16-20-10-6-9(23-3)4-5-12(10)24-16/h4-6H,7-8H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: BLSSAFLSKZKLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methoxy-1,3-benzoxazol-2-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(5-methoxy-1,3-benzoxazol-2-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-methoxy-1,3-benzoxazol-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: 6.1216936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8172044
• LogD (pH = 7.4): 1.1190146
• Log P: 1.8977305
• 摩尔折射率: 107.623 cm^3
• 极化性: 34.102005 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.97
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 2