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

• ChemBase编号: 577932
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c(c(oc1c1occc1)C)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCc1ccccn1)c1ccco1
• InChI: InChI=1S/C21H25N3O2/c1-16-19(23-21(26-16)20-9-6-14-25-20)15-24-13-5-3-8-18(24)11-10-17-7-2-4-12-22-17/h2,4,6-7,9,12,14,18H,3,5,8,10-11,13,15H2,1H3
• InChIKey: VCGFOEXCZWOBJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51831955
• LogD (pH = 7.4): 2.321208
• Log P: 3.2466638
• 摩尔折射率: 110.6302 cm^3
• 极化性: 39.376934 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.47
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6