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

• ChemBase编号: 816774
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1c(noc1CN(Cc1cc(no1)c1ccccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-24(13-17-12-18(22-25-17)15-8-4-2-5-9-15)14-19-21-20(23-26-19)16-10-6-3-7-11-16/h2-12H,13-14H2,1H3
• InChIKey: YYVUSTJFXHURKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4757671
• LogD (pH = 7.4): 4.321416
• Log P: 4.356086
• 摩尔折射率: 110.6512 cm^3
• 极化性: 39.30592 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: 3.27
• LOG S: -3.45
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6