5-[7-(3-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 831596
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1oc(C(=O)N(C)C)cc1
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C21H22N4O4/c1-25(2)21(27)17-8-7-16(29-17)19-23-15-10-13(11-22-20(26)18(15)24-19)12-5-4-6-14(9-12)28-3/h4-9,13H,10-11H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: HQLVBTQDVQAELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-(3-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-[7-(3-methoxyphenyl)-4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N,N-dimethylfuran-2-carboxamide
• 别名: 5-[7-(3-methoxyphenyl)-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl]-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 7.914214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2059013
• LogD (pH = 7.4): 1.1076372
• Log P: 1.2076093
• 摩尔折射率: 117.8296 cm^3
• 极化性: 40.51559 Å^3
• 极化表面积: 100.46 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: 1.26
• LOG S: -3.15
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 4