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

• ChemBase编号: 447336
• 分子式: C23H20N4O3
• 平均质量: 400.4299
• 单一同位素质量: 400.15354052
• SMILES: c12nc(c3nc(oc3)c3ccccc3)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1coc(n1)c1ccccc1
• InChI: InChI=1S/C23H20N4O3/c1-29-19-10-6-5-9-16(19)15-11-17-20(22(28)24-12-15)27-21(25-17)18-13-30-23(26-18)14-7-3-2-4-8-14/h2-10,13,15H,11-12H2,1H3,(H,24,28)(H,25,27)
• InChIKey: BSGNGHURBNLKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyphenyl)-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-(2-methoxyphenyl)-2-(2-phenyl-1,3-oxazol-4-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(2-methoxyphenyl)-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: 7.935755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2802305
• LogD (pH = 7.4): 3.186101
• Log P: 3.281881
• 摩尔折射率: 132.1284 cm^3
• 极化性: 43.350513 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.07
• LOG S: -5.79
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 4