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

• ChemBase编号: 691253
• 分子式: C13H14N4O3
• 平均质量: 274.27526
• 单一同位素质量: 274.10659033
• SMILES: c12nc([nH]c1CCCNC2=O)c1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H14N4O3/c1-14-12(18)9-5-4-8(20-9)11-16-7-3-2-6-15-13(19)10(7)17-11/h4-5H,2-3,6H2,1H3,(H,14,18)(H,15,19)(H,16,17)
• InChIKey: OYTMZGPSNXQIPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3545823
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.36251053
• LogD (pH = 7.4): -0.6261105
• Log P: -0.3571723
• 摩尔折射率: 81.9031 cm^3
• 极化性: 26.68803 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: 0.12
• LOG S: -2.61
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 2