5-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-N-methylfuran-2-carboxamide

• ChemBase编号: 507600
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H18N4O3/c1-15(2)6-8-11(14(21)17-7-15)19-12(18-8)9-4-5-10(22-9)13(20)16-3/h4-5H,6-7H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: AVOKXFLMAMLMSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}-N-methylfuran-2-carboxamide
• 别名: 5-(7,7-dimethyl-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: 7.3427653
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.38031915
• LogD (pH = 7.4): 0.1120381
• Log P: 0.38580137
• 摩尔折射率: 90.7728 cm^3
• 极化性: 30.346071 Å^3
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.39
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 2