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

• ChemBase编号: 447675
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(onc1C)c1cnc(Oc2c(cc(CN3CCCC3)cc2)F)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)Oc1ccc(cc1F)CN1CCCC1
• InChI: InChI=1S/C19H19FN4O2/c1-13-22-19(26-23-13)15-5-7-18(21-11-15)25-17-6-4-14(10-16(17)20)12-24-8-2-3-9-24/h4-7,10-11H,2-3,8-9,12H2,1H3
• InChIKey: XWXSWNSGEHMSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2-[2-fluoro-4-(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): 1.0769129
• LogD (pH = 7.4): 2.8632953
• Log P: 3.659104
• 摩尔折射率: 107.0976 cm^3
• 极化性: 36.58647 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