N-[(4-fluorophenyl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 458894
• 分子式: C13H16FN3O
• 平均质量: 249.2840432
• 单一同位素质量: 249.12774037
• SMILES: c1(oc(nn1)CCC)N(Cc1ccc(F)cc1)C
• Canonical SMILES: CCCc1nnc(o1)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C13H16FN3O/c1-3-4-12-15-16-13(18-12)17(2)9-10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3
• InChIKey: DXXDZCKVHDYXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine
• 别名: N-(4-fluorobenzyl)-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8823233
• LogD (pH = 7.4): 2.8823237
• Log P: 2.8823237
• 摩尔折射率: 69.3831 cm^3
• 极化性: 24.991018 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.11
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5