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

• ChemBase编号: 736237
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(onc1COC)c1cnc(N2C(c3ccc(cc3)F)CCC2)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O2/c1-25-12-17-22-19(26-23-17)14-6-9-18(21-11-14)24-10-2-3-16(24)13-4-7-15(20)8-5-13/h4-9,11,16H,2-3,10,12H2,1H3
• InChIKey: SLHRLHUUXGOHDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9601269
• LogD (pH = 7.4): 4.030045
• Log P: 4.0310173
• 摩尔折射率: 107.4789 cm^3
• 极化性: 36.23912 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.89
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4