ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 392383
• 分子式: C12H17N3OS
• 平均质量: 251.34788
• 单一同位素质量: 251.10923318
• SMILES: n1c(noc1C)CN(Cc1sc(cc1)C)CC
• Canonical SMILES: CCN(Cc1ccc(s1)C)Cc1noc(n1)C
• InChI: InChI=1S/C12H17N3OS/c1-4-15(7-11-6-5-9(2)17-11)8-12-13-10(3)16-14-12/h5-6H,4,7-8H2,1-3H3
• InChIKey: PNHZXZAQAIEHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl]amine
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(5-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3109677
• LogD (pH = 7.4): 3.0393217
• Log P: 3.064129
• 摩尔折射率: 70.4756 cm^3
• 极化性: 26.114658 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.17
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5