7-(2-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: 315697
• 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(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: CCCc1noc(c1)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C20H22N4O3/c1-3-6-13-10-17(27-24-13)19-22-15-9-12(11-21-20(25)18(15)23-19)14-7-4-5-8-16(14)26-2/h4-5,7-8,10,12H,3,6,9,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: ZFKAGAXLSCCAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-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-(2-methoxyphenyl)-2-(3-propyl-1,2-oxazol-5-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(2-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: 7.554722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4869142
• LogD (pH = 7.4): 2.2956197
• Log P: 2.4903903
• 摩尔折射率: 111.8283 cm^3
• 极化性: 38.538662 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: 2.66
• LOG S: -5.34
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5