N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 377998
• 分子式: C12H14FN3O2
• 平均质量: 251.2568632
• 单一同位素质量: 251.10700492
• SMILES: c1(oc(nn1)C)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)C(Nc1nnc(o1)C)C
• InChI: InChI=1S/C12H14FN3O2/c1-7(14-12-16-15-8(2)18-12)9-4-5-11(17-3)10(13)6-9/h4-7H,1-3H3,(H,14,16)
• InChIKey: HLMLDGWNUUGEBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.344703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3608507
• LogD (pH = 7.4): 1.3603888
• Log P: 1.3608572
• 摩尔折射率: 66.8024 cm^3
• 极化性: 23.887915 Å^3
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.6
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 4