5-{4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 315493
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H13N5O2/c20-13-11-9(2-1-5-15-13)16-12(19-11)7-3-4-8-10(6-7)18-14(21)17-8/h3-4,6H,1-2,5H2,(H,15,20)(H,16,19)(H2,17,18,21)
• InChIKey: VSPGEBFOCVFGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 2-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.87739
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.75921285
• LogD (pH = 7.4): 0.74795127
• Log P: 0.7604271
• 摩尔折射率: 89.5964 cm^3
• 极化性: 28.509224 Å^3
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 0.85
• LOG S: -1.99
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 1