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

• ChemBase编号: 454514
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1CCCCCCC1
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCCCCCC1)C
• InChI: InChI=1S/C21H26N4O3/c1-14-11-16(15(2)28-14)18-13-25-12-17(22-19(25)21(27)23(18)3)20(26)24-9-7-5-4-6-8-10-24/h11-13H,4-10H2,1-3H3
• InChIKey: BALOTJNHTILTGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.201348
• LogD (pH = 7.4): 2.201348
• Log P: 2.201348
• 摩尔折射率: 108.0068 cm^3
• 极化性: 39.710476 Å^3
• 极化表面积: 71.58 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: 0
• Log P: 2.4
• LOG S: -4.04
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 2