4-[6-(2-fluoro-5-methoxyphenyl)pyrazine-2-carbonyl]morpholine

• ChemBase编号: 676542
• 分子式: C16H16FN3O3
• 平均质量: 317.3149432
• 单一同位素质量: 317.11756961
• SMILES: c1(nc(c2c(ccc(c2)OC)F)cnc1)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)c1cncc(n1)C(=O)N1CCOCC1)F
• InChI: InChI=1S/C16H16FN3O3/c1-22-11-2-3-13(17)12(8-11)14-9-18-10-15(19-14)16(21)20-4-6-23-7-5-20/h2-3,8-10H,4-7H2,1H3
• InChIKey: ZNHHNDIJKGIBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-fluoro-5-methoxyphenyl)pyrazine-2-carbonyl]morpholine
• IUPAC传统名: 4-[6-(2-fluoro-5-methoxyphenyl)pyrazine-2-carbonyl]morpholine
• 别名: 4-{[6-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0213495
• LogD (pH = 7.4): 1.0213497
• Log P: 1.0213497
• 摩尔折射率: 80.7623 cm^3
• 极化性: 31.874899 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.18
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3