2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-(pyrazin-2-yl)phenol

• ChemBase编号: 416388
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(onc(c1)C)CN(Cc1cc(c2nccnc2)ccc1O)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1cnccn1)Cc1onc(c1)C
• InChI: InChI=1S/C17H18N4O2/c1-12-7-15(23-20-12)11-21(2)10-14-8-13(3-4-17(14)22)16-9-18-5-6-19-16/h3-9,22H,10-11H2,1-2H3
• InChIKey: KQXDHGKOCGHAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-(pyrazin-2-yl)phenol
• IUPAC传统名: 2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-(pyrazin-2-yl)phenol
• 别名: 2-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)-4-(2-pyrazinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.5322394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0027407
• LogD (pH = 7.4): 0.617242
• Log P: 0.7906606
• 摩尔折射率: 87.5556 cm^3
• 极化性: 34.47085 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: 0.82
• LOG S: -2.52
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5