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

• ChemBase编号: 638681
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(CC(NCc2cc(OCC(=C)C)ccc2)C)cncc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNC(Cc1cnccn1)C
• InChI: InChI=1S/C18H23N3O/c1-14(2)13-22-18-6-4-5-16(10-18)11-21-15(3)9-17-12-19-7-8-20-17/h4-8,10,12,15,21H,1,9,11,13H2,2-3H3
• InChIKey: DVTMJOHSNQMPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7730788
• LogD (pH = 7.4): 0.44210586
• Log P: 2.3727224
• 摩尔折射率: 88.1087 cm^3
• 极化性: 34.762108 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.54
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 8