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

• ChemBase编号: 762007
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2occc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C21H23N3O3/c1-15-6-3-4-7-17(15)20-22-18(16(2)27-20)14-23-9-11-24(12-10-23)21(25)19-8-5-13-26-19/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: LQQPPYRRHFIGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2-furoyl)-4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.347021
• LogD (pH = 7.4): 2.6583498
• Log P: 2.6641939
• 摩尔折射率: 113.4631 cm^3
• 极化性: 39.414246 Å^3
• 极化表面积: 62.72 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: 2.43
• LOG S: -3.45
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4