2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-4-(pyrazin-2-yl)phenol

• ChemBase编号: 323643
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(CN(C(c2nocc2)C)C)cc(c2nccnc2)ccc1O
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cc(ccc1O)c1cnccn1
• InChI: InChI=1S/C17H18N4O2/c1-12(15-5-8-23-20-15)21(2)11-14-9-13(3-4-17(14)22)16-10-18-6-7-19-16/h3-10,12,22H,11H2,1-2H3
• InChIKey: MTPGMKNNOVBJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-4-(pyrazin-2-yl)phenol
• IUPAC传统名: 2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-4-(pyrazin-2-yl)phenol
• 别名: 2-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}-4-(2-pyrazinyl)phenol

理论计算性质

JChem

• Acid pKa: 8.32532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.026556415
• LogD (pH = 7.4): 1.52361
• Log P: 1.5746425
• 摩尔折射率: 87.0583 cm^3
• 极化性: 34.551258 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.12
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5