5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 507402
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: n1c(noc1CN1CC(CC1)COC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COCC1CCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c1-23-10-11-6-7-22(8-11)9-14-20-15(21-24-14)12-2-4-13(5-3-12)16(17,18)19/h2-5,11H,6-10H2,1H3
• InChIKey: WZPHZDSSMPKPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• 别名: 5-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-3-[4-(trifluoromethyl)phenyl]-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): 0.74211293
• LogD (pH = 7.4): 2.4952877
• Log P: 3.0932593
• 摩尔折射率: 94.5223 cm^3
• 极化性: 31.203394 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.83
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4