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

• ChemBase编号: 700886
• 分子式: C15H13N3O
• 平均质量: 251.28322
• 单一同位素质量: 251.10586205
• SMILES: c1(nnc(o1)C)c1c(c2cc(N)ccc2)cccc1
• Canonical SMILES: Nc1cccc(c1)c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C15H13N3O/c1-10-17-18-15(19-10)14-8-3-2-7-13(14)11-5-4-6-12(16)9-11/h2-9H,16H2,1H3
• InChIKey: UOICNCDNQLMVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]aniline
• IUPAC传统名: 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]aniline
• 别名: 2'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9073931
• LogD (pH = 7.4): 1.9206482
• Log P: 1.9208199
• 摩尔折射率: 86.3625 cm^3
• 极化性: 29.611004 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.43
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 2