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

• ChemBase编号: 387777
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1oc(cc1)C
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1ccc(o1)C
• InChI: InChI=1S/C19H19N3O3/c1-11-7-8-16(25-11)18-21-14-9-12(10-20-19(23)17(14)22-18)13-5-3-4-6-15(13)24-2/h3-8,12H,9-10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: SZUXIUFGTAMNHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.092212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.187898
• LogD (pH = 7.4): 2.1195366
• Log P: 2.189177
• 摩尔折射率: 104.23 cm^3
• 极化性: 35.725166 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -5.28
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 3