3-(cyclopropylmethyl)-5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-1,2,4-oxadiazole

• ChemBase编号: 766511
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1c(noc1COc1c(cc(CN2CCCC2)cc1)F)CC1CC1
• Canonical SMILES: Fc1cc(ccc1OCc1onc(n1)CC1CC1)CN1CCCC1
• InChI: InChI=1S/C18H22FN3O2/c19-15-9-14(11-22-7-1-2-8-22)5-6-16(15)23-12-18-20-17(21-24-18)10-13-3-4-13/h5-6,9,13H,1-4,7-8,10-12H2
• InChIKey: NYEKPHOUPVVPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(cyclopropylmethyl)-5-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxymethyl]-1,2,4-oxadiazole
• 别名: 3-(cyclopropylmethyl)-5-{[2-fluoro-4-(1-pyrrolidinylmethyl)phenoxy]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71865284
• LogD (pH = 7.4): 2.5087974
• Log P: 3.3625097
• 摩尔折射率: 89.9757 cm^3
• 极化性: 33.80024 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.54
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7