({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 795419
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c(cnc(c1)C)CNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCc1cnc(cn1)C
• InChI: InChI=1S/C17H21N3O/c1-13(2)12-21-17-6-4-5-15(7-17)9-18-10-16-11-19-14(3)8-20-16/h4-8,11,18H,1,9-10,12H2,2-3H3
• InChIKey: LDHCWZYMIWFPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[(5-methylpyrazin-2-yl)methyl]amine
• 别名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N-[(5-methylpyrazin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09108866
• LogD (pH = 7.4): 1.5193095
• Log P: 1.8505048
• 摩尔折射率: 83.582 cm^3
• 极化性: 32.91483 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.8
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 7