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

• ChemBase编号: 671733
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c12nc(c3nc(oc3)c3ccccc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1coc(n1)c1ccccc1)(C)C
• InChI: InChI=1S/C18H18N4O2/c1-18(2)8-12-14(16(23)19-10-18)22-15(20-12)13-9-24-17(21-13)11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: DMLLGSNGLPYVMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.360988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6784859
• LogD (pH = 7.4): 2.4174073
• Log P: 2.6837492
• 摩尔折射率: 109.9683 cm^3
• 极化性: 35.00078 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.5
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 2