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

• ChemBase编号: 342543
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(onc1C)c1cc(Oc2c(cc(CN3CCCC3)cc2)C)ncc1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)Oc1ccc(cc1C)CN1CCCC1
• InChI: InChI=1S/C20H22N4O2/c1-14-11-16(13-24-9-3-4-10-24)5-6-18(14)25-19-12-17(7-8-21-19)20-22-15(2)23-26-20/h5-8,11-12H,3-4,9-10,13H2,1-2H3
• InChIKey: KGGOACOXFRSISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine
• IUPAC传统名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine
• 别名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-methyl-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): 0.7452542
• LogD (pH = 7.4): 2.4007916
• Log P: 4.0119405
• 摩尔折射率: 111.9224 cm^3
• 极化性: 38.682064 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: 3.04
• LOG S: -3.34
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5