2-(1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 619368
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1c(oc(c1CN1C(c2ncccc2)CCCC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H23N3O2/c1-14-9-10-19(24-14)20-22-17(15(2)25-20)13-23-12-6-4-8-18(23)16-7-3-5-11-21-16/h3,5,7,9-11,18H,4,6,8,12-13H2,1-2H3
• InChIKey: UGZQFTUOWSHBHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• 别名: 2-(1-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0372741
• LogD (pH = 7.4): 3.0217721
• Log P: 3.0727403
• 摩尔折射率: 106.4006 cm^3
• 极化性: 37.52923 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.9
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4