4-{[3-(3,6-dimethylpyrazin-2-yl)phenyl]methyl}morpholine

• ChemBase编号: 731799
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(nc(cnc1C)C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C17H21N3O/c1-13-11-18-14(2)17(19-13)16-5-3-4-15(10-16)12-20-6-8-21-9-7-20/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: DQRCQDCIQJTZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,6-dimethylpyrazin-2-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[3-(3,6-dimethylpyrazin-2-yl)phenyl]methyl}morpholine
• 别名: 4-[3-(3,6-dimethylpyrazin-2-yl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11005956
• LogD (pH = 7.4): 1.428771
• Log P: 1.5566133
• 摩尔折射率: 83.3086 cm^3
• 极化性: 33.74806 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.16
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3