5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine

• ChemBase编号: 525807
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CC(CC2)COC)cc1
• Canonical SMILES: COCC1CCN(C1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c1-26-13-15-8-9-25(12-15)19-7-4-16(11-22-19)20-23-18(24-27-20)10-14-2-5-17(21)6-3-14/h2-7,11,15H,8-10,12-13H2,1H3
• InChIKey: BVIVNBOVDOWDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-[3-(methoxymethyl)-1-pyrrolidinyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7887783
• LogD (pH = 7.4): 3.871503
• Log P: 3.872672
• 摩尔折射率: 112.5173 cm^3
• 极化性: 37.99889 Å^3
• 极化表面积: 64.28 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: 2.68
• LOG S: -5.44
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5