2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase编号: 337635
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(onc1C)c1cnc(Oc2c(c(CN3CCCC3)ccc2)F)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)Oc1cccc(c1F)CN1CCCC1
• InChI: InChI=1S/C19H19FN4O2/c1-13-22-19(26-23-13)14-7-8-17(21-11-14)25-16-6-4-5-15(18(16)20)12-24-9-2-3-10-24/h4-8,11H,2-3,9-10,12H2,1H3
• InChIKey: PTGFZXWCEYMLEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3717185
• LogD (pH = 7.4): 3.1103818
• Log P: 3.659104
• 摩尔折射率: 107.0976 cm^3
• 极化性: 36.586372 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: 2.79
• LOG S: -3.16
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5