2-(1-methyl-1H-imidazol-2-yl)-1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 834612
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(oc(c1CN1C(c2n(ccn2)C)CCCC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1oc(c(n1)CN1CCCCC1c1nccn1C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-7-8-17(24-13)19-21-15(14(2)25-19)12-23-10-5-4-6-16(23)18-20-9-11-22(18)3/h7-9,11,16H,4-6,10,12H2,1-3H3
• InChIKey: GJIPFWVVTYOTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-2-(1-methylimidazol-2-yl)piperidine
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-1-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5031047
• LogD (pH = 7.4): 2.3499243
• Log P: 2.3873134
• 摩尔折射率: 106.2582 cm^3
• 极化性: 37.005615 Å^3
• 极化表面积: 60.23 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: 6
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.65
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4