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

• ChemBase编号: 365026
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: n1c(oc(c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1)C)c1occc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccco1
• InChI: InChI=1S/C26H27N3O2/c1-20-23(27-26(31-20)24-13-8-18-30-24)19-28-14-16-29(17-15-28)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-13,18,25H,14-17,19H2,1H3
• InChIKey: NXEJEPXSXXJZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(diphenylmethyl)-4-{[2-(2-furyl)-5-methyl-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): 2.220601
• LogD (pH = 7.4): 3.9684381
• Log P: 4.578417
• 摩尔折射率: 132.3756 cm^3
• 极化性: 47.810986 Å^3
• 极化表面积: 45.65 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: 4.9
• LOG S: -3.33
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 6