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

• ChemBase编号: 726567
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C20H20N4O4/c1-21-19(25)16-8-7-15(28-16)18-23-13-9-11(10-22-20(26)17(13)24-18)12-5-3-4-6-14(12)27-2/h3-8,11H,9-10H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: IXMRMCOZWWKVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-(2-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-[7-(2-methoxyphenyl)-4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N-methylfuran-2-carboxamide
• 别名: 5-[7-(2-methoxyphenyl)-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 7.915209
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9822284
• LogD (pH = 7.4): 0.88415796
• Log P: 0.9839332
• 摩尔折射率: 112.9329 cm^3
• 极化性: 38.68154 Å^3
• 极化表面积: 109.25 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: 3
• Log P: 1.19
• LOG S: -2.99
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 4