2-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzoxazole

• ChemBase编号: 692013
• 分子式: C23H25N5O5
• 平均质量: 451.4751
• 单一同位素质量: 451.18556893
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2nc(c3c(c(c(cc3)OC)OC)OC)no2)CC1
• Canonical SMILES: COc1c(OC)ccc(c1OC)c1noc(n1)CN1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H25N5O5/c1-29-18-9-8-15(20(30-2)21(18)31-3)22-25-19(33-26-22)14-27-10-12-28(13-11-27)23-24-16-6-4-5-7-17(16)32-23/h4-9H,10-14H2,1-3H3
• InChIKey: NFWZJTNPDZCEQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzoxazole
• 别名: 2-(4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.0258741
• LogD (pH = 7.4): 3.6356997
• Log P: 3.653066
• 摩尔折射率: 132.0315 cm^3
• 极化性: 47.51727 Å^3
• 极化表面积: 99.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.24
• 极化表面积: 99.12 Å^2
• 可自由旋转的化学键: 4