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

• ChemBase编号: 791446
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)F)c1)C(=O)N1CCCOCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCOCCC1
• InChI: InChI=1S/C19H19FN4O3/c1-22-16(13-3-5-14(20)6-4-13)12-24-11-15(21-17(24)19(22)26)18(25)23-7-2-9-27-10-8-23/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: QPBAGVJQWGQFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-7-methyl-2-(1,4-oxazepane-4-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(4-fluorophenyl)-7-methyl-2-(1,4-oxazepane-4-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(4-fluorophenyl)-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): 0.90663755
• LogD (pH = 7.4): 0.90663755
• Log P: 0.90663755
• 摩尔折射率: 98.0063 cm^3
• 极化性: 36.043564 Å^3
• 极化表面积: 67.67 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: 0.04
• LOG S: -3.25
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 2