methyl[(2-phenyl-1,3-oxazol-4-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 487808
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(occ1CN(C(Cc1nccnc1)C)C)c1ccccc1
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-14(10-16-11-19-8-9-20-16)22(2)12-17-13-23-18(21-17)15-6-4-3-5-7-15/h3-9,11,13-14H,10,12H2,1-2H3
• InChIKey: WUUPEODHMMYXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-phenyl-1,3-oxazol-4-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl[(2-phenyl-1,3-oxazol-4-yl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16065775
• LogD (pH = 7.4): 1.5343044
• Log P: 1.986964
• 摩尔折射率: 98.7843 cm^3
• 极化性: 35.047894 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.21
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6