methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl][(2-phenyl-1,3-oxazol-4-yl)methyl]amine

• ChemBase编号: 755137
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1c(occ1CN(Cc1oc(nn1)c1ccccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1coc(n1)c1ccccc1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-24(12-17-14-25-19(21-17)15-8-4-2-5-9-15)13-18-22-23-20(26-18)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3
• InChIKey: WFAYNMZCGYTDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl][(2-phenyl-1,3-oxazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl][(2-phenyl-1,3-oxazol-4-yl)methyl]amine
• 别名: N-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3129997
• LogD (pH = 7.4): 2.7566638
• Log P: 2.7666256
• 摩尔折射率: 119.8563 cm^3
• 极化性: 38.61833 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.09
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6