1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 830371
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(oc(c1CN1CCN(Cc2cnccc2)CC1)C)c1occc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)Cc1cccnc1)c1ccco1
• InChI: InChI=1S/C19H22N4O2/c1-15-17(21-19(25-15)18-5-3-11-24-18)14-23-9-7-22(8-10-23)13-16-4-2-6-20-12-16/h2-6,11-12H,7-10,13-14H2,1H3
• InChIKey: KTGNKHHPFOIFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15588792
• LogD (pH = 7.4): 1.3521155
• Log P: 1.5765043
• 摩尔折射率: 105.9359 cm^3
• 极化性: 37.2918 Å^3
• 极化表面积: 58.54 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: 2.06
• LOG S: -0.53
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 5