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

• ChemBase编号: 836214
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(onc1C)c1cnc(Oc2ccc(CN3CCCC3)cc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)Oc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C19H20N4O2/c1-14-21-19(25-22-14)16-6-9-18(20-12-16)24-17-7-4-15(5-8-17)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3
• InChIKey: RXXGIECHOWXWFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26648486
• LogD (pH = 7.4): 1.9355562
• Log P: 3.5121334
• 摩尔折射率: 106.8812 cm^3
• 极化性: 36.91441 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: 2.77
• LOG S: -3.01
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5