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

• ChemBase编号: 649249
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(oc(c1CN(Cc1nc(no1)c1ccccc1)C)C)c1oc(cc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(o1)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-13-9-10-17(25-13)20-21-16(14(2)26-20)11-24(3)12-18-22-19(23-27-18)15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3
• InChIKey: BDJDEACQHLJLFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl})[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl})[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-1-[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]-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): 3.1126478
• LogD (pH = 7.4): 3.5429409
• Log P: 3.5524237
• 摩尔折射率: 122.5466 cm^3
• 极化性: 39.021767 Å^3
• 极化表面积: 81.33 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: 7
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.58
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6