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

• ChemBase编号: 824011
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)c1ccccc1)C)c1c(ccs1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1sccc1C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2S/c1-13-9-10-27-18(13)20-21-16(14(2)25-20)11-24(3)12-17-22-19(23-26-17)15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3
• InChIKey: DOKGSHUVAILBQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(3-methylthiophen-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-(3-methylthiophen-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-(3-methyl-2-thienyl)-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): 4.027088
• LogD (pH = 7.4): 4.4698143
• Log P: 4.4797406
• 摩尔折射率: 126.9371 cm^3
• 极化性: 40.805702 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: 3.51
• LOG S: -4.03
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6