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

• ChemBase编号: 438562
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12nc(c3onc(c3)CCC)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: CCCc1noc(c1)c1nc2c([nH]1)CC(CNC2=O)c1cccc(c1)OC
• InChI: InChI=1S/C20H22N4O3/c1-3-5-14-10-17(27-24-14)19-22-16-9-13(11-21-20(25)18(16)23-19)12-6-4-7-15(8-12)26-2/h4,6-8,10,13H,3,5,9,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: YDFGUKRDICBMSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.555339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4869187
• LogD (pH = 7.4): 2.295825
• Log P: 2.4903903
• 摩尔折射率: 111.8283 cm^3
• 极化性: 38.538513 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -5.34
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5