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

• ChemBase编号: 546546
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(onc1c1cnccc1)C1N(Cc2c(c(OC)ccc2)F)CCC1
• Canonical SMILES: COc1cccc(c1F)CN1CCCC1c1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H19FN4O2/c1-25-16-8-2-5-14(17(16)20)12-24-10-4-7-15(24)19-22-18(23-26-19)13-6-3-9-21-11-13/h2-3,5-6,8-9,11,15H,4,7,10,12H2,1H3
• InChIKey: QLUOXBQGLZBFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-{5-[1-(2-fluoro-3-methoxybenzyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1561944
• LogD (pH = 7.4): 3.183491
• Log P: 3.2400882
• 摩尔折射率: 106.3765 cm^3
• 极化性: 36.60516 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: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.84
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5