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

• ChemBase编号: 700085
• 分子式: C13H15F2N3O2
• 平均质量: 283.2739064
• 单一同位素质量: 283.11323318
• SMILES: c1(oc(nn1)CCC)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: CCCc1nnc(o1)NCc1ccc(c(c1F)F)OC
• InChI: InChI=1S/C13H15F2N3O2/c1-3-4-10-17-18-13(20-10)16-7-8-5-6-9(19-2)12(15)11(8)14/h5-6H,3-4,7H2,1-2H3,(H,16,18)
• InChIKey: PCBOURDYOYWGCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.635492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2320852
• LogD (pH = 7.4): 2.2318487
• Log P: 2.2320886
• 摩尔折射率: 71.8279 cm^3
• 极化性: 25.495232 Å^3
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.28
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 6