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

• ChemBase编号: 752688
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C(=O)c1ccco1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H25N3O4/c1-19-23(18-28-12-14-29(15-13-28)26(30)24-11-6-16-31-24)27-25(32-19)20-7-5-10-22(17-20)33-21-8-3-2-4-9-21/h2-11,16-17H,12-15,18H2,1H3
• InChIKey: JMDXDEQZSGQREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2-furoyl)-4-{[5-methyl-2-(3-phenoxyphenyl)-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): 3.3485968
• LogD (pH = 7.4): 3.6455889
• Log P: 3.6510596
• 摩尔折射率: 134.6627 cm^3
• 极化性: 47.97667 Å^3
• 极化表面积: 71.95 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: 6
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.5
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 6