2-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 375402
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c12nc(c3nc(on3)c3occc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1noc(n1)c1ccco1)(C)C
• InChI: InChI=1S/C15H15N5O3/c1-15(2)6-8-10(13(21)16-7-15)18-11(17-8)12-19-14(23-20-12)9-4-3-5-22-9/h3-5H,6-7H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: ZHPHPRINDFZRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[5-(2-furyl)-1,2,4-oxadiazol-3-yl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 6.0375385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7984078
• LogD (pH = 7.4): 1.1387812
• Log P: 1.8916179
• 摩尔折射率: 112.9128 cm^3
• 极化性: 30.44298 Å^3
• 极化表面积: 109.84 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: 6
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.27
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 2