6-(2,5-dimethylfuran-3-yl)-7-methyl-2-(1,4-oxazepane-4-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 858655
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1CCCOCC1
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCOCCC1)C
• InChI: InChI=1S/C19H22N4O4/c1-12-9-14(13(2)27-12)16-11-23-10-15(20-17(23)19(25)21(16)3)18(24)22-5-4-7-26-8-6-22/h9-11H,4-8H2,1-3H3
• InChIKey: CJORCWPTJVUQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-2-(1,4-oxazepane-4-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-2-(1,4-oxazepane-4-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-7-methyl-2-(1,4-oxazepan-4-ylcarbonyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30330378
• LogD (pH = 7.4): 0.3033038
• Log P: 0.3033038
• 摩尔折射率: 100.6027 cm^3
• 极化性: 36.77313 Å^3
• 极化表面积: 80.81 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: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.31
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 2