4-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)aniline

• ChemBase编号: 124195
• 分子式: C10H11N3O2
• 平均质量: 205.21324
• 单一同位素质量: 205.08512661
• SMILES: c1(nnc(o1)C)c1c(ccc(c1)N)OC
• Canonical SMILES: COc1ccc(cc1c1nnc(o1)C)N
• InChI: InChI=1S/C10H11N3O2/c1-6-12-13-10(15-6)8-5-7(11)3-4-9(8)14-2/h3-5H,11H2,1-2H3
• InChIKey: MHZFJWMRNDGLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)aniline
• IUPAC传统名: 4-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)aniline
• 别名: 4-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)aniline

登记号

• PubChem SID: 162218548
• PubChem CID: 16767426

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10445243
• LogD (pH = 7.4): 0.11577697
• Log P: 0.1159233
• 摩尔折射率: 67.6895 cm^3
• 极化性: 21.152975 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true